N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide

C18H21ClN8O — CID 86679649

IUPACN-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H21ClN8O/c1-3-14(28)22-11-5-4-6-27(10-11)17-15-13(19)8-20-16(15)24-18(25-17)23-12-7-21-26(2)9-12/h3,7-9,11H,1,4-6,10H2,2H3,(H,22,28)(H2,20,23,24,25)/t11-/m1/s1
InChIKeyMKUYPEHGJLQQNK-LLVKDONJSA-N
MW400.87 g/mol
LogP2.36
Rot. Bonds5

About N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide

N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide (PubChem CID 86679649) has the molecular formula C18H21ClN8O and a molecular weight of 400.87 g/mol. Its IUPAC name is N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
PubChem CID86679649
Molecular FormulaC18H21ClN8O
Molecular Weight400.87 g/mol
Exact Mass400.15
IUPAC NameN-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H21ClN8O/c1-3-14(28)22-11-5-4-6-27(10-11)17-15-13(19)8-20-16(15)24-18(25-17)23-12-7-21-26(2)9-12/h3,7-9,11H,1,4-6,10H2,2H3,(H,22,28)(H2,20,23,24,25)/t11-/m1/s1
InChIKeyMKUYPEHGJLQQNK-LLVKDONJSA-N
XLogP2.36
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide (CID 86679649) is N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCN(c2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1.
What is the InChIKey of N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The InChIKey is MKUYPEHGJLQQNK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21ClN8O/c1-3-14(28)22-11-5-4-6-27(10-11)17-15-13(19)8-20-16(15)24-18(25-17)23-12-7-21-26(2)9-12/h3,7-9,11H,1,4-6,10H2,2H3,(H,22,28)(H2,20,23,24,25)/t11-/m1/s1.
What are the key properties of N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide has a molecular weight of 400.87 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 86679649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).