1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one

C21H26ClN7O — CID 171627124

IUPAC1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cncc(Nc2ncc(Cl)c(N3CCC(N4CCCC4)C3)n2)c1
InChIInChI=1S/C21H26ClN7O/c22-18-13-24-21(25-15-10-17(12-23-11-15)29-8-3-4-19(29)30)26-20(18)28-9-5-16(14-28)27-6-1-2-7-27/h10-13,16H,1-9,14H2,(H,24,25,26)
InChIKeyGCHWRBDQNBEWIC-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.07
Rot. Bonds5

About 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one

1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one (PubChem CID 171627124) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
PubChem CID171627124
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cncc(Nc2ncc(Cl)c(N3CCC(N4CCCC4)C3)n2)c1
InChIInChI=1S/C21H26ClN7O/c22-18-13-24-21(25-15-10-17(12-23-11-15)29-8-3-4-19(29)30)26-20(18)28-9-5-16(14-28)27-6-1-2-7-27/h10-13,16H,1-9,14H2,(H,24,25,26)
InChIKeyGCHWRBDQNBEWIC-UHFFFAOYSA-N
XLogP3.07
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one (CID 171627124) is 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one is O=C1CCCN1c1cncc(Nc2ncc(Cl)c(N3CCC(N4CCCC4)C3)n2)c1.
What is the InChIKey of 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The InChIKey is GCHWRBDQNBEWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c22-18-13-24-21(25-15-10-17(12-23-11-15)29-8-3-4-19(29)30)26-20(18)28-9-5-16(14-28)27-6-1-2-7-27/h10-13,16H,1-9,14H2,(H,24,25,26).
What are the key properties of 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 427.94 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 171627124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).