2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

C28H34FN9O2 — CID 46918313

IUPAC2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESNc1ccc(CNC(=O)Nc2ccc(-c3ncc(C(=O)NCCN4CCCCC4)c(NC4CC4)n3)cc2F)cn1
InChIInChI=1S/C28H34FN9O2/c29-22-14-19(5-8-23(22)36-28(40)34-16-18-4-9-24(30)32-15-18)25-33-17-21(26(37-25)35-20-6-7-20)27(39)31-10-13-38-11-2-1-3-12-38/h4-5,8-9,14-15,17,20H,1-3,6-7,10-13,16H2,(H2,30,32)(H,31,39)(H,33,35,37)(H2,34,36,40)
InChIKeyKSSCWTYSDAIABT-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.37
Rot. Bonds10

About 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (PubChem CID 46918313) has the molecular formula C28H34FN9O2 and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
PubChem CID46918313
Molecular FormulaC28H34FN9O2
Molecular Weight547.64 g/mol
Exact Mass547.28
IUPAC Name2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESNc1ccc(CNC(=O)Nc2ccc(-c3ncc(C(=O)NCCN4CCCCC4)c(NC4CC4)n3)cc2F)cn1
InChIInChI=1S/C28H34FN9O2/c29-22-14-19(5-8-23(22)36-28(40)34-16-18-4-9-24(30)32-15-18)25-33-17-21(26(37-25)35-20-6-7-20)27(39)31-10-13-38-11-2-1-3-12-38/h4-5,8-9,14-15,17,20H,1-3,6-7,10-13,16H2,(H2,30,32)(H,31,39)(H,33,35,37)(H2,34,36,40)
InChIKeyKSSCWTYSDAIABT-UHFFFAOYSA-N
XLogP3.37
TPSA150.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (CID 46918313) is 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is Nc1ccc(CNC(=O)Nc2ccc(-c3ncc(C(=O)NCCN4CCCCC4)c(NC4CC4)n3)cc2F)cn1.
What is the InChIKey of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is KSSCWTYSDAIABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9O2/c29-22-14-19(5-8-23(22)36-28(40)34-16-18-4-9-24(30)32-15-18)25-33-17-21(26(37-25)35-20-6-7-20)27(39)31-10-13-38-11-2-1-3-12-38/h4-5,8-9,14-15,17,20H,1-3,6-7,10-13,16H2,(H2,30,32)(H,31,39)(H,33,35,37)(H2,34,36,40).
What are the key properties of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.37, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(cyclopropylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 46918313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).