4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide

C26H28N10O2 — CID 67392032

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide
SMILESCOc1ncccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C26H28N10O2/c1-38-24-21(3-2-9-29-24)33-25(37)34-11-5-19(6-12-34)35-15-26(16-35,7-8-27)36-14-18(13-32-36)22-20-4-10-28-23(20)31-17-30-22/h2-4,9-10,13-14,17,19H,5-7,11-12,15-16H2,1H3,(H,33,37)(H,28,30,31)
InChIKeyXBFWKRPDEMLPBG-UHFFFAOYSA-N
MW512.58 g/mol
LogP2.85
Rot. Bonds6

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 67392032) has the molecular formula C26H28N10O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide
PubChem CID67392032
Molecular FormulaC26H28N10O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide
SMILESCOc1ncccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C26H28N10O2/c1-38-24-21(3-2-9-29-24)33-25(37)34-11-5-19(6-12-34)35-15-26(16-35,7-8-27)36-14-18(13-32-36)22-20-4-10-28-23(20)31-17-30-22/h2-4,9-10,13-14,17,19H,5-7,11-12,15-16H2,1H3,(H,33,37)(H,28,30,31)
InChIKeyXBFWKRPDEMLPBG-UHFFFAOYSA-N
XLogP2.85
TPSA140.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide with MolForge

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Related Compounds

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CID 54766778
N-[(3R)-1-[3-(6-methoxy-3-pyridinyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
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N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
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N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072371
[(2S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol
CID 49784795
[(2R)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol
CID 49785341
4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 49786100
US9999619, Example 389
CID 53379453
US9999619, Example 393
CID 53379455
US9999619, Example 394
CID 53379456
US9999619, Example 395
CID 53379567
US9999619, Example 6
CID 53379677

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide (CID 67392032) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide is COc1ncccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is XBFWKRPDEMLPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N10O2/c1-38-24-21(3-2-9-29-24)33-25(37)34-11-5-19(6-12-34)35-15-26(16-35,7-8-27)36-14-18(13-32-36)22-20-4-10-28-23(20)31-17-30-22/h2-4,9-10,13-14,17,19H,5-7,11-12,15-16H2,1H3,(H,33,37)(H,28,30,31).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 67392032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).