N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

C27H30N6O2 — CID 58367956

IUPACN-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C27H30N6O2/c1-17(2)33-16-21(20-10-12-28-15-24(20)33)22-11-13-29-27(31-22)32-23-14-18(8-9-25(23)35-3)26(34)30-19-6-4-5-7-19/h8-17,19H,4-7H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyFLTYDIWSLMCKCK-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.50
Rot. Bonds7

About N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367956) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367956
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C27H30N6O2/c1-17(2)33-16-21(20-10-12-28-15-24(20)33)22-11-13-29-27(31-22)32-23-14-18(8-9-25(23)35-3)26(34)30-19-6-4-5-7-19/h8-17,19H,4-7H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyFLTYDIWSLMCKCK-UHFFFAOYSA-N
XLogP5.50
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367956) is N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NC2CCCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FLTYDIWSLMCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-17(2)33-16-21(20-10-12-28-15-24(20)33)22-11-13-29-27(31-22)32-23-14-18(8-9-25(23)35-3)26(34)30-19-6-4-5-7-19/h8-17,19H,4-7H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 470.58 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).