N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide

C31H34ClN9O3 — CID 118719575

IUPACN-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@@H]2CCCCN2)CC1
InChIInChI=1S/C31H34ClN9O3/c1-3-28(42)36-23-16-24(37-31-34-19-21(32)29(38-31)20-18-35-41-11-7-5-9-25(20)41)27(44-2)17-26(23)39-12-14-40(15-13-39)30(43)22-8-4-6-10-33-22/h3,5,7,9,11,16-19,22,33H,1,4,6,8,10,12-15H2,2H3,(H,36,42)(H,34,37,38)/t22-/m0/s1
InChIKeyRYKMWJWUJDVQOB-QFIPXVFZSA-N
MW616.13 g/mol
LogP4.11
Rot. Bonds8

About N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 118719575) has the molecular formula C31H34ClN9O3 and a molecular weight of 616.13 g/mol. Its IUPAC name is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID118719575
Molecular FormulaC31H34ClN9O3
Molecular Weight616.13 g/mol
Exact Mass615.25
IUPAC NameN-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@@H]2CCCCN2)CC1
InChIInChI=1S/C31H34ClN9O3/c1-3-28(42)36-23-16-24(37-31-34-19-21(32)29(38-31)20-18-35-41-11-7-5-9-25(20)41)27(44-2)17-26(23)39-12-14-40(15-13-39)30(43)22-8-4-6-10-33-22/h3,5,7,9,11,16-19,22,33H,1,4,6,8,10,12-15H2,2H3,(H,36,42)(H,34,37,38)/t22-/m0/s1
InChIKeyRYKMWJWUJDVQOB-QFIPXVFZSA-N
XLogP4.11
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.13
LogP ≤ 54.11
H-Bond Donors ≤ 53
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-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide (CID 118719575) is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@@H]2CCCCN2)CC1.
What is the InChIKey of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is RYKMWJWUJDVQOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H34ClN9O3/c1-3-28(42)36-23-16-24(37-31-34-19-21(32)29(38-31)20-18-35-41-11-7-5-9-25(20)41)27(44-2)17-26(23)39-12-14-40(15-13-39)30(43)22-8-4-6-10-33-22/h3,5,7,9,11,16-19,22,33H,1,4,6,8,10,12-15H2,2H3,(H,36,42)(H,34,37,38)/t22-/m0/s1.
What are the key properties of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide?
N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 616.13 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118719575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).