N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide

C29H34ClN9O2 — CID 86677274

IUPACN-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN1CCN(C)CC1
InChIInChI=1S/C29H34ClN9O2/c1-5-27(40)33-22-16-23(26(41-4)17-25(22)37(3)12-15-38-13-10-36(2)11-14-38)34-29-31-19-21(30)28(35-29)20-18-32-39-9-7-6-8-24(20)39/h5-9,16-19H,1,10-15H2,2-4H3,(H,33,40)(H,31,34,35)
InChIKeyTYBADZOQUJEUGT-UHFFFAOYSA-N
MW576.11 g/mol
LogP4.01
Rot. Bonds10

About N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide

N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 86677274) has the molecular formula C29H34ClN9O2 and a molecular weight of 576.11 g/mol. Its IUPAC name is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide
PubChem CID86677274
Molecular FormulaC29H34ClN9O2
Molecular Weight576.11 g/mol
Exact Mass575.25
IUPAC NameN-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN1CCN(C)CC1
InChIInChI=1S/C29H34ClN9O2/c1-5-27(40)33-22-16-23(26(41-4)17-25(22)37(3)12-15-38-13-10-36(2)11-14-38)34-29-31-19-21(30)28(35-29)20-18-32-39-9-7-6-8-24(20)39/h5-9,16-19H,1,10-15H2,2-4H3,(H,33,40)(H,31,34,35)
InChIKeyTYBADZOQUJEUGT-UHFFFAOYSA-N
XLogP4.01
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.11
LogP ≤ 54.01
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-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide (CID 86677274) is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN1CCN(C)CC1.
What is the InChIKey of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide?
The InChIKey is TYBADZOQUJEUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O2/c1-5-27(40)33-22-16-23(26(41-4)17-25(22)37(3)12-15-38-13-10-36(2)11-14-38)34-29-31-19-21(30)28(35-29)20-18-32-39-9-7-6-8-24(20)39/h5-9,16-19H,1,10-15H2,2-4H3,(H,33,40)(H,31,34,35).
What are the key properties of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide?
N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 576.11 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 86677274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).