(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide

C17H18ClN7O — CID 90023020

IUPAC(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
SMILESC[C@@H](C(N)=O)n1cc(Nc2ncc(Cl)c(NCc3ccccc3)n2)cn1
InChIInChI=1S/C17H18ClN7O/c1-11(15(19)26)25-10-13(8-22-25)23-17-21-9-14(18)16(24-17)20-7-12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H2,19,26)(H2,20,21,23,24)/t11-/m0/s1
InChIKeyJFRBYUCSGHDDFZ-NSHDSACASA-N
MW371.83 g/mol
LogP2.73
Rot. Bonds7

About (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide

(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide (PubChem CID 90023020) has the molecular formula C17H18ClN7O and a molecular weight of 371.83 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
PubChem CID90023020
Molecular FormulaC17H18ClN7O
Molecular Weight371.83 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
SMILESC[C@@H](C(N)=O)n1cc(Nc2ncc(Cl)c(NCc3ccccc3)n2)cn1
InChIInChI=1S/C17H18ClN7O/c1-11(15(19)26)25-10-13(8-22-25)23-17-21-9-14(18)16(24-17)20-7-12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H2,19,26)(H2,20,21,23,24)/t11-/m0/s1
InChIKeyJFRBYUCSGHDDFZ-NSHDSACASA-N
XLogP2.73
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
CID 90024858
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72707034
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
4-[(4-hydroxyphenyl)methylamino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 154628243
1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one
CID 157131795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
The IUPAC name of (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide (CID 90023020) is (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
The canonical SMILES for (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide is C[C@@H](C(N)=O)n1cc(Nc2ncc(Cl)c(NCc3ccccc3)n2)cn1.
What is the InChIKey of (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
The InChIKey is JFRBYUCSGHDDFZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN7O/c1-11(15(19)26)25-10-13(8-22-25)23-17-21-9-14(18)16(24-17)20-7-12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H2,19,26)(H2,20,21,23,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide has a molecular weight of 371.83 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide is sourced from PubChem (CID 90023020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).