N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide

C21H23N9O2 — CID 168827414

IUPACN-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nn(C)c2cc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)ncc12
InChIInChI=1S/C21H23N9O2/c1-4-18(31)26-19-15-11-23-17(8-16(15)29(2)28-19)30-7-5-6-14(12-30)25-21-24-10-13(9-22)20(27-21)32-3/h4,8,10-11,14H,1,5-7,12H2,2-3H3,(H,24,25,27)(H,26,28,31)/t14-/m1/s1
InChIKeyUNTWSXDPVUXJFV-CQSZACIVSA-N
MW433.48 g/mol
LogP1.84
Rot. Bonds6

About N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide

N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide (PubChem CID 168827414) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide
PubChem CID168827414
Molecular FormulaC21H23N9O2
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC NameN-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nn(C)c2cc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)ncc12
InChIInChI=1S/C21H23N9O2/c1-4-18(31)26-19-15-11-23-17(8-16(15)29(2)28-19)30-7-5-6-14(12-30)25-21-24-10-13(9-22)20(27-21)32-3/h4,8,10-11,14H,1,5-7,12H2,2-3H3,(H,24,25,27)(H,26,28,31)/t14-/m1/s1
InChIKeyUNTWSXDPVUXJFV-CQSZACIVSA-N
XLogP1.84
TPSA133.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide?
The IUPAC name of N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide (CID 168827414) is N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide is C=CC(=O)Nc1nn(C)c2cc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)ncc12.
What is the InChIKey of N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide?
The InChIKey is UNTWSXDPVUXJFV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-4-18(31)26-19-15-11-23-17(8-16(15)29(2)28-19)30-7-5-6-14(12-30)25-21-24-10-13(9-22)20(27-21)32-3/h4,8,10-11,14H,1,5-7,12H2,2-3H3,(H,24,25,27)(H,26,28,31)/t14-/m1/s1.
What are the key properties of N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide?
N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide has a molecular weight of 433.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 168827414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).