5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C27H33ClN8O — CID 154506057

IUPAC5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)c1cc(-c2cc(N3CCN(c4ncc(C(N)=O)cc4Cl)C[C@H]3C)nc(N3CCCC3)n2)ccn1
InChIInChI=1S/C27H33ClN8O/c1-17(2)22-13-19(6-7-30-22)23-14-24(33-27(32-23)34-8-4-5-9-34)36-11-10-35(16-18(36)3)26-21(28)12-20(15-31-26)25(29)37/h6-7,12-15,17-18H,4-5,8-11,16H2,1-3H3,(H2,29,37)/t18-/m1/s1
InChIKeyBUHWOZCYYXYCEX-GOSISDBHSA-N
MW521.07 g/mol
LogP4.12
Rot. Bonds6

About 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 154506057) has the molecular formula C27H33ClN8O and a molecular weight of 521.07 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID154506057
Molecular FormulaC27H33ClN8O
Molecular Weight521.07 g/mol
Exact Mass520.25
IUPAC Name5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)c1cc(-c2cc(N3CCN(c4ncc(C(N)=O)cc4Cl)C[C@H]3C)nc(N3CCCC3)n2)ccn1
InChIInChI=1S/C27H33ClN8O/c1-17(2)22-13-19(6-7-30-22)23-14-24(33-27(32-23)34-8-4-5-9-34)36-11-10-35(16-18(36)3)26-21(28)12-20(15-31-26)25(29)37/h6-7,12-15,17-18H,4-5,8-11,16H2,1-3H3,(H2,29,37)/t18-/m1/s1
InChIKeyBUHWOZCYYXYCEX-GOSISDBHSA-N
XLogP4.12
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 154506057) is 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is CC(C)c1cc(-c2cc(N3CCN(c4ncc(C(N)=O)cc4Cl)C[C@H]3C)nc(N3CCCC3)n2)ccn1.
What is the InChIKey of 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is BUHWOZCYYXYCEX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33ClN8O/c1-17(2)22-13-19(6-7-30-22)23-14-24(33-27(32-23)34-8-4-5-9-34)36-11-10-35(16-18(36)3)26-21(28)12-20(15-31-26)25(29)37/h6-7,12-15,17-18H,4-5,8-11,16H2,1-3H3,(H2,29,37)/t18-/m1/s1.
What are the key properties of 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 521.07 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3R)-3-methyl-4-[6-(2-propan-2-yl-4-pyridinyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154506057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).