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

C27H31N7O2 — CID 58367977

IUPAC4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCNCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C27H31N7O2/c1-17(2)34-16-21(20-8-12-29-15-24(20)34)22-9-13-30-27(32-22)33-23-14-18(4-5-25(23)36-3)26(35)31-19-6-10-28-11-7-19/h4-5,8-9,12-17,19,28H,6-7,10-11H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyCURQQDPHIFRKEV-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.31
Rot. Bonds7

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

4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367977) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367977
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCNCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C27H31N7O2/c1-17(2)34-16-21(20-8-12-29-15-24(20)34)22-9-13-30-27(32-22)33-23-14-18(4-5-25(23)36-3)26(35)31-19-6-10-28-11-7-19/h4-5,8-9,12-17,19,28H,6-7,10-11H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyCURQQDPHIFRKEV-UHFFFAOYSA-N
XLogP4.31
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367977) is 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NC2CCNCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is CURQQDPHIFRKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-17(2)34-16-21(20-8-12-29-15-24(20)34)22-9-13-30-27(32-22)33-23-14-18(4-5-25(23)36-3)26(35)31-19-6-10-28-11-7-19/h4-5,8-9,12-17,19,28H,6-7,10-11H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 485.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).