N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide

C25H27FN6O6S — CID 146283150

IUPACN-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(O)C3CC3)cc(NC(=O)C3CC3)c2F)c1=O
InChIInChI=1S/C25H27FN6O6S/c1-30-19-20(29-24(30)39(3,37)38)32(25(36)31(2)23(19)35)10-4-5-15-11-16(27-21(33)13-6-7-13)12-17(18(15)26)28-22(34)14-8-9-14/h11-14,21,27,33H,6-10H2,1-3H3,(H,28,34)
InChIKeyJZCHYDFZAGUUJX-UHFFFAOYSA-N
MW558.59 g/mol
LogP0.52
Rot. Bonds7

About N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide

N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide (PubChem CID 146283150) has the molecular formula C25H27FN6O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
PubChem CID146283150
Molecular FormulaC25H27FN6O6S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC NameN-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(O)C3CC3)cc(NC(=O)C3CC3)c2F)c1=O
InChIInChI=1S/C25H27FN6O6S/c1-30-19-20(29-24(30)39(3,37)38)32(25(36)31(2)23(19)35)10-4-5-15-11-16(27-21(33)13-6-7-13)12-17(18(15)26)28-22(34)14-8-9-14/h11-14,21,27,33H,6-10H2,1-3H3,(H,28,34)
InChIKeyJZCHYDFZAGUUJX-UHFFFAOYSA-N
XLogP0.52
TPSA157.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide (CID 146283150) is N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(NC(O)C3CC3)cc(NC(=O)C3CC3)c2F)c1=O.
What is the InChIKey of N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
The InChIKey is JZCHYDFZAGUUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O6S/c1-30-19-20(29-24(30)39(3,37)38)32(25(36)31(2)23(19)35)10-4-5-15-11-16(27-21(33)13-6-7-13)12-17(18(15)26)28-22(34)14-8-9-14/h11-14,21,27,33H,6-10H2,1-3H3,(H,28,34).
What are the key properties of N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide?
N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide has a molecular weight of 558.59 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-2-fluorophenyl]cyclopropanecarboxamide is sourced from PubChem (CID 146283150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).