[4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C24H25Cl2N5OS — CID 165437253

IUPAC[4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)
InChIKeySZKUPGRFEZHAPU-UHFFFAOYSA-N
MW502.47 g/mol
LogP5.96
Rot. Bonds5

About [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 165437253) has the molecular formula C24H25Cl2N5OS and a molecular weight of 502.47 g/mol. Its IUPAC name is [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID165437253
Molecular FormulaC24H25Cl2N5OS
Molecular Weight502.47 g/mol
Exact Mass501.12
IUPAC Name[4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)
InChIKeySZKUPGRFEZHAPU-UHFFFAOYSA-N
XLogP5.96
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 165437253) is [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is SZKUPGRFEZHAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29).
What are the key properties of [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 502.47 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 165437253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).