N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide

C22H21ClFN7O2 — CID 10183642

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1)c1ncc(N2CCCNCC2)cn1
InChIInChI=1S/C22H21ClFN7O2/c23-14-2-5-19(26-11-14)30-21(32)17-10-15(24)3-4-18(17)29-22(33)20-27-12-16(13-28-20)31-8-1-6-25-7-9-31/h2-5,10-13,25H,1,6-9H2,(H,29,33)(H,26,30,32)
InChIKeyXFEYITBPIAOSSO-UHFFFAOYSA-N
MW469.91 g/mol
LogP2.97
Rot. Bonds5

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide (PubChem CID 10183642) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
PubChem CID10183642
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1)c1ncc(N2CCCNCC2)cn1
InChIInChI=1S/C22H21ClFN7O2/c23-14-2-5-19(26-11-14)30-21(32)17-10-15(24)3-4-18(17)29-22(33)20-27-12-16(13-28-20)31-8-1-6-25-7-9-31/h2-5,10-13,25H,1,6-9H2,(H,29,33)(H,26,30,32)
InChIKeyXFEYITBPIAOSSO-UHFFFAOYSA-N
XLogP2.97
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide (CID 10183642) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide is O=C(Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1)c1ncc(N2CCCNCC2)cn1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide?
The InChIKey is XFEYITBPIAOSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c23-14-2-5-19(26-11-14)30-21(32)17-10-15(24)3-4-18(17)29-22(33)20-27-12-16(13-28-20)31-8-1-6-25-7-9-31/h2-5,10-13,25H,1,6-9H2,(H,29,33)(H,26,30,32).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide has a molecular weight of 469.91 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 10183642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).