N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide

C27H29N7O6S — CID 168782532

IUPACN-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(NC(=O)C3CC3)c2)c1=O
InChIInChI=1S/C27H29N7O6S/c1-32-21-22(31-26(32)41(39,40)14-15-5-6-15)34(27(38)33(2)25(21)37)11-3-4-16-12-19(29-23(35)17-7-8-17)28-20(13-16)30-24(36)18-9-10-18/h12-13,15,17-18H,5-11,14H2,1-2H3,(H2,28,29,30,35,36)
InChIKeyYBRCKYUCJJNMHK-UHFFFAOYSA-N
MW579.64 g/mol
LogP0.76
Rot. Bonds8

About N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide

N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 168782532) has the molecular formula C27H29N7O6S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID168782532
Molecular FormulaC27H29N7O6S
Molecular Weight579.64 g/mol
Exact Mass579.19
IUPAC NameN-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(NC(=O)C3CC3)c2)c1=O
InChIInChI=1S/C27H29N7O6S/c1-32-21-22(31-26(32)41(39,40)14-15-5-6-15)34(27(38)33(2)25(21)37)11-3-4-16-12-19(29-23(35)17-7-8-17)28-20(13-16)30-24(36)18-9-10-18/h12-13,15,17-18H,5-11,14H2,1-2H3,(H2,28,29,30,35,36)
InChIKeyYBRCKYUCJJNMHK-UHFFFAOYSA-N
XLogP0.76
TPSA167.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide (CID 168782532) is N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(NC(=O)C3CC3)c2)c1=O.
What is the InChIKey of N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is YBRCKYUCJJNMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O6S/c1-32-21-22(31-26(32)41(39,40)14-15-5-6-15)34(27(38)33(2)25(21)37)11-3-4-16-12-19(29-23(35)17-7-8-17)28-20(13-16)30-24(36)18-9-10-18/h12-13,15,17-18H,5-11,14H2,1-2H3,(H2,28,29,30,35,36).
What are the key properties of N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide?
N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 579.64 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 168782532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).