N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide

C40H58N10O5S — CID 160819927

IUPACN-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNC(=O)CCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCCC(N)=O)C2CCNCC2)cc1
InChIInChI=1S/C21H27N7O2.C19H31N3O3S/c1-21(2,3)16-10-14-12-28(20(30)27-18(14)26-16)15-6-4-13(5-7-15)11-25-17(29)8-9-24-19(22)23;1-19(2,3)15-6-8-17(9-7-15)26(24,25)22(14-4-5-18(20)23)16-10-12-21-13-11-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,29)(H4,22,23,24)(H,26,27,30);6-9,16,21H,4-5,10-14H2,1-3H3,(H2,20,23)
InChIKeySFKDXBOTYPYWNK-UHFFFAOYSA-N
MW791.04 g/mol
LogP3.28
Rot. Bonds13

About N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide

N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide (PubChem CID 160819927) has the molecular formula C40H58N10O5S and a molecular weight of 791.04 g/mol. Its IUPAC name is N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide.

Molecular Properties

Compound NameN-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide
PubChem CID160819927
Molecular FormulaC40H58N10O5S
Molecular Weight791.04 g/mol
Exact Mass790.43
IUPAC NameN-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNC(=O)CCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCCC(N)=O)C2CCNCC2)cc1
InChIInChI=1S/C21H27N7O2.C19H31N3O3S/c1-21(2,3)16-10-14-12-28(20(30)27-18(14)26-16)15-6-4-13(5-7-15)11-25-17(29)8-9-24-19(22)23;1-19(2,3)15-6-8-17(9-7-15)26(24,25)22(14-4-5-18(20)23)16-10-12-21-13-11-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,29)(H4,22,23,24)(H,26,27,30);6-9,16,21H,4-5,10-14H2,1-3H3,(H2,20,23)
InChIKeySFKDXBOTYPYWNK-UHFFFAOYSA-N
XLogP3.28
TPSA236.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.04
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide?
The IUPAC name of N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide (CID 160819927) is N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide.
What is the SMILES notation for N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide?
The canonical SMILES for N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide is CC(C)(C)c1cc2cn(-c3ccc(CNC(=O)CCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCCC(N)=O)C2CCNCC2)cc1.
What is the InChIKey of N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide?
The InChIKey is SFKDXBOTYPYWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2.C19H31N3O3S/c1-21(2,3)16-10-14-12-28(20(30)27-18(14)26-16)15-6-4-13(5-7-15)11-25-17(29)8-9-24-19(22)23;1-19(2,3)15-6-8-17(9-7-15)26(24,25)22(14-4-5-18(20)23)16-10-12-21-13-11-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,29)(H4,22,23,24)(H,26,27,30);6-9,16,21H,4-5,10-14H2,1-3H3,(H2,20,23).
What are the key properties of N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide?
N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide has a molecular weight of 791.04 g/mol, XLogP of 3.28, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]-3-(diaminomethylideneamino)propanamide;4-[(4-tert-butylphenyl)sulfonyl-piperidin-4-ylamino]butanamide is sourced from PubChem (CID 160819927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).