N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide

C19H19ClN8O — CID 165414984

IUPACN-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
SMILESCc1ncc(Nc2cncnc2)c(C(=O)N[C@@H]2CCN(c3ccc(Cl)cn3)C2)n1
InChIInChI=1S/C19H19ClN8O/c1-12-23-9-16(26-15-7-21-11-22-8-15)18(25-12)19(29)27-14-4-5-28(10-14)17-3-2-13(20)6-24-17/h2-3,6-9,11,14,26H,4-5,10H2,1H3,(H,27,29)/t14-/m1/s1
InChIKeyXTIBEDKQCJHVFG-CQSZACIVSA-N
MW410.87 g/mol
LogP2.38
Rot. Bonds5

About N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide

N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide (PubChem CID 165414984) has the molecular formula C19H19ClN8O and a molecular weight of 410.87 g/mol. Its IUPAC name is N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
PubChem CID165414984
Molecular FormulaC19H19ClN8O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC NameN-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
SMILESCc1ncc(Nc2cncnc2)c(C(=O)N[C@@H]2CCN(c3ccc(Cl)cn3)C2)n1
InChIInChI=1S/C19H19ClN8O/c1-12-23-9-16(26-15-7-21-11-22-8-15)18(25-12)19(29)27-14-4-5-28(10-14)17-3-2-13(20)6-24-17/h2-3,6-9,11,14,26H,4-5,10H2,1H3,(H,27,29)/t14-/m1/s1
InChIKeyXTIBEDKQCJHVFG-CQSZACIVSA-N
XLogP2.38
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide (CID 165414984) is N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide is Cc1ncc(Nc2cncnc2)c(C(=O)N[C@@H]2CCN(c3ccc(Cl)cn3)C2)n1.
What is the InChIKey of N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The InChIKey is XTIBEDKQCJHVFG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19ClN8O/c1-12-23-9-16(26-15-7-21-11-22-8-15)18(25-12)19(29)27-14-4-5-28(10-14)17-3-2-13(20)6-24-17/h2-3,6-9,11,14,26H,4-5,10H2,1H3,(H,27,29)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide has a molecular weight of 410.87 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 165414984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).