N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C20H21ClN8O2 — CID 123483383

IUPACN-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)CN)c3)ncc2Cl)c1
InChIInChI=1S/C20H21ClN8O2/c1-2-18(31)26-14-5-3-4-13(6-14)8-23-19-17(21)10-24-20(28-19)27-15-9-25-29(11-15)12-16(30)7-22/h2-6,9-11H,1,7-8,12,22H2,(H,26,31)(H2,23,24,27,28)
InChIKeySBXCNHVBUAYFNV-UHFFFAOYSA-N
MW440.90 g/mol
LogP2.33
Rot. Bonds10

About N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 123483383) has the molecular formula C20H21ClN8O2 and a molecular weight of 440.90 g/mol. Its IUPAC name is N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID123483383
Molecular FormulaC20H21ClN8O2
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC NameN-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)CN)c3)ncc2Cl)c1
InChIInChI=1S/C20H21ClN8O2/c1-2-18(31)26-14-5-3-4-13(6-14)8-23-19-17(21)10-24-20(28-19)27-15-9-25-29(11-15)12-16(30)7-22/h2-6,9-11H,1,7-8,12,22H2,(H,26,31)(H2,23,24,27,28)
InChIKeySBXCNHVBUAYFNV-UHFFFAOYSA-N
XLogP2.33
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 122184730
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
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CID 123545910
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CID 123821150
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
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CID 90024858
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CID 90023544
N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475753
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 123483383) is N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)CN)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is SBXCNHVBUAYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O2/c1-2-18(31)26-14-5-3-4-13(6-14)8-23-19-17(21)10-24-20(28-19)27-15-9-25-29(11-15)12-16(30)7-22/h2-6,9-11H,1,7-8,12,22H2,(H,26,31)(H2,23,24,27,28).
What are the key properties of N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 440.90 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123483383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).