3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone

C91H111N17O7 — CID 158405150

IUPAC3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESC.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.CC1CCN(C)CC1N(C)c1ncnc2[nH]ccc12.COc1cc2ncnc(Cc3ccc(C)cc3)c2cc1OC.C[C@H]1CCN(C(=O)N2CCCC2)C[C@H]1N(C)c1ncnc2[nH]ccc12.Cc1cc(Nc2ncnc3cc(CO)c(CO)cc23)ccc1O
InChIInChI=1S/C23H25NO.C18H26N6O.C18H18N2O2.C17H17N3O3.C14H21N5.CH4/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17;1-12-4-6-13(7-5-12)8-15-14-9-17(21-2)18(22-3)10-16(14)20-11-19-15;1-10-4-13(2-3-16(10)23)20-17-14-5-11(7-21)12(8-22)6-15(14)18-9-19-17;1-10-5-7-18(2)8-12(10)19(3)14-11-4-6-15-13(11)16-9-17-14;/h3-13,16,18H,14-15,17H2,1-2H3;5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21);4-7,9-11H,8H2,1-3H3;2-6,9,21-23H,7-8H2,1H3,(H,18,19,20);4,6,9-10,12H,5,7-8H2,1-3H3,(H,15,16,17);1H4/t;13-,15+;;;;/m.0..../s1
InChIKeyGYPCOPSQFQHGSA-QAVIYFLCSA-N
MW1555.00 g/mol
LogP15.93
Rot. Bonds19

About 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone

3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 158405150) has the molecular formula C91H111N17O7 and a molecular weight of 1555.00 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID158405150
Molecular FormulaC91H111N17O7
Molecular Weight1555.00 g/mol
Exact Mass1553.89
IUPAC Name3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESC.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.CC1CCN(C)CC1N(C)c1ncnc2[nH]ccc12.COc1cc2ncnc(Cc3ccc(C)cc3)c2cc1OC.C[C@H]1CCN(C(=O)N2CCCC2)C[C@H]1N(C)c1ncnc2[nH]ccc12.Cc1cc(Nc2ncnc3cc(CO)c(CO)cc23)ccc1O
InChIInChI=1S/C23H25NO.C18H26N6O.C18H18N2O2.C17H17N3O3.C14H21N5.CH4/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17;1-12-4-6-13(7-5-12)8-15-14-9-17(21-2)18(22-3)10-16(14)20-11-19-15;1-10-4-13(2-3-16(10)23)20-17-14-5-11(7-21)12(8-22)6-15(14)18-9-19-17;1-10-5-7-18(2)8-12(10)19(3)14-11-4-6-15-13(11)16-9-17-14;/h3-13,16,18H,14-15,17H2,1-2H3;5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21);4-7,9-11H,8H2,1-3H3;2-6,9,21-23H,7-8H2,1H3,(H,18,19,20);4,6,9-10,12H,5,7-8H2,1-3H3,(H,15,16,17);1H4/t;13-,15+;;;;/m.0..../s1
InChIKeyGYPCOPSQFQHGSA-QAVIYFLCSA-N
XLogP15.93
TPSA279.46 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001555.00
LogP ≤ 515.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 158405150) is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone is C.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.CC1CCN(C)CC1N(C)c1ncnc2[nH]ccc12.COc1cc2ncnc(Cc3ccc(C)cc3)c2cc1OC.C[C@H]1CCN(C(=O)N2CCCC2)C[C@H]1N(C)c1ncnc2[nH]ccc12.Cc1cc(Nc2ncnc3cc(CO)c(CO)cc23)ccc1O.
What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GYPCOPSQFQHGSA-QAVIYFLCSA-N. The full InChI is InChI=1S/C23H25NO.C18H26N6O.C18H18N2O2.C17H17N3O3.C14H21N5.CH4/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17;1-12-4-6-13(7-5-12)8-15-14-9-17(21-2)18(22-3)10-16(14)20-11-19-15;1-10-4-13(2-3-16(10)23)20-17-14-5-11(7-21)12(8-22)6-15(14)18-9-19-17;1-10-5-7-18(2)8-12(10)19(3)14-11-4-6-15-13(11)16-9-17-14;/h3-13,16,18H,14-15,17H2,1-2H3;5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21);4-7,9-11H,8H2,1-3H3;2-6,9,21-23H,7-8H2,1H3,(H,18,19,20);4,6,9-10,12H,5,7-8H2,1-3H3,(H,15,16,17);1H4/t;13-,15+;;;;/m.0..../s1.
What are the key properties of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 1555.00 g/mol, XLogP of 15.93, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-methylphenol;6,7-dimethoxy-4-[(4-methylphenyl)methyl]quinazoline;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158405150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).