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-N-(4-methylphenyl)quinazolin-4-amine;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

C90H110N18O7 — CID 158353992

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-N-(4-methylphenyl)quinazolin-4-amine;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(Nc3ccc(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.C17H17N3O3.C17H17N3O2.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;1-10-4-13(2-3-16(10)23)20-17-14-5-11(7-21)12(8-22)6-15(14)18-9-19-17;1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;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);2-6,9,21-23H,7-8H2,1H3,(H,18,19,20);4-10H,1-3H3,(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
InChIKeyGSQSDXGLIYAESN-QAVIYFLCSA-N
MW1555.99 g/mol
LogP16.08
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-N-(4-methylphenyl)quinazolin-4-amine;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-N-(4-methylphenyl)quinazolin-4-amine;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 158353992) has the molecular formula C90H110N18O7 and a molecular weight of 1555.99 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-N-(4-methylphenyl)quinazolin-4-amine;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-N-(4-methylphenyl)quinazolin-4-amine;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 CID158353992
Molecular FormulaC90H110N18O7
Molecular Weight1555.99 g/mol
Exact Mass1554.88
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-N-(4-methylphenyl)quinazolin-4-amine;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(Nc3ccc(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.C17H17N3O3.C17H17N3O2.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;1-10-4-13(2-3-16(10)23)20-17-14-5-11(7-21)12(8-22)6-15(14)18-9-19-17;1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;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);2-6,9,21-23H,7-8H2,1H3,(H,18,19,20);4-10H,1-3H3,(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
InChIKeyGSQSDXGLIYAESN-QAVIYFLCSA-N
XLogP16.08
TPSA291.49 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001555.99
LogP ≤ 516.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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-N-(4-methylphenyl)quinazolin-4-amine;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-N-(4-methylphenyl)quinazolin-4-amine;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-N-(4-methylphenyl)quinazolin-4-amine;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 158353992) 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-N-(4-methylphenyl)quinazolin-4-amine;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-N-(4-methylphenyl)quinazolin-4-amine;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-N-(4-methylphenyl)quinazolin-4-amine;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(Nc3ccc(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-N-(4-methylphenyl)quinazolin-4-amine;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 GSQSDXGLIYAESN-QAVIYFLCSA-N. The full InChI is InChI=1S/C23H25NO.C18H26N6O.C17H17N3O3.C17H17N3O2.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;1-10-4-13(2-3-16(10)23)20-17-14-5-11(7-21)12(8-22)6-15(14)18-9-19-17;1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;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);2-6,9,21-23H,7-8H2,1H3,(H,18,19,20);4-10H,1-3H3,(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-N-(4-methylphenyl)quinazolin-4-amine;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-N-(4-methylphenyl)quinazolin-4-amine;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 1555.99 g/mol, XLogP of 16.08, 19 rotatable bonds, 7 hydrogen bond donors, and 21 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-N-(4-methylphenyl)quinazolin-4-amine;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 158353992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).