N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide

C21H21ClFN7O — CID 71800267

IUPACN-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H21ClFN7O/c1-14-25-19(28-18-4-2-3-7-24-18)13-20(26-14)29-8-10-30(11-9-29)21(31)27-15-5-6-17(23)16(22)12-15/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H,24,25,26,28)
InChIKeyOEVHKKGNEMPHBC-UHFFFAOYSA-N
MW441.90 g/mol
LogP4.07
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 71800267) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID71800267
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H21ClFN7O/c1-14-25-19(28-18-4-2-3-7-24-18)13-20(26-14)29-8-10-30(11-9-29)21(31)27-15-5-6-17(23)16(22)12-15/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H,24,25,26,28)
InChIKeyOEVHKKGNEMPHBC-UHFFFAOYSA-N
XLogP4.07
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 71800267) is N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(Nc2ccccn2)cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is OEVHKKGNEMPHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O/c1-14-25-19(28-18-4-2-3-7-24-18)13-20(26-14)29-8-10-30(11-9-29)21(31)27-15-5-6-17(23)16(22)12-15/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H,24,25,26,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 441.90 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 71800267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).