(2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C28H27Cl2N5O — CID 25095535

IUPAC(2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCC[C@H]2C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIInChI=1S/C28H27Cl2N5O/c1-28(2,3)27-33-25-20(26(34-27)35-14-6-9-22(35)24(31)36)15-19(16-10-12-17(29)13-11-16)23(32-25)18-7-4-5-8-21(18)30/h4-5,7-8,10-13,15,22H,6,9,14H2,1-3H3,(H2,31,36)/t22-/m0/s1
InChIKeyBCIQBVKUTMBNOK-QFIPXVFZSA-N
MW520.46 g/mol
LogP6.42
Rot. Bonds4

About (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 25095535) has the molecular formula C28H27Cl2N5O and a molecular weight of 520.46 g/mol. Its IUPAC name is (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID25095535
Molecular FormulaC28H27Cl2N5O
Molecular Weight520.46 g/mol
Exact Mass519.16
IUPAC Name(2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCC[C@H]2C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIInChI=1S/C28H27Cl2N5O/c1-28(2,3)27-33-25-20(26(34-27)35-14-6-9-22(35)24(31)36)15-19(16-10-12-17(29)13-11-16)23(32-25)18-7-4-5-8-21(18)30/h4-5,7-8,10-13,15,22H,6,9,14H2,1-3H3,(H2,31,36)/t22-/m0/s1
InChIKeyBCIQBVKUTMBNOK-QFIPXVFZSA-N
XLogP6.42
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 25095535) is (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is CC(C)(C)c1nc(N2CCC[C@H]2C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1.
What is the InChIKey of (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is BCIQBVKUTMBNOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27Cl2N5O/c1-28(2,3)27-33-25-20(26(34-27)35-14-6-9-22(35)24(31)36)15-19(16-10-12-17(29)13-11-16)23(32-25)18-7-4-5-8-21(18)30/h4-5,7-8,10-13,15,22H,6,9,14H2,1-3H3,(H2,31,36)/t22-/m0/s1.
What are the key properties of (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25095535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).