(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine

C18H29N7 — CID 97227229

IUPAC(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1cc(C)n(C[C@H](C)NCc2cnc(N3CCN(C)CC3)nc2)n1
InChIInChI=1S/C18H29N7/c1-14-9-16(3)25(22-14)13-15(2)19-10-17-11-20-18(21-12-17)24-7-5-23(4)6-8-24/h9,11-12,15,19H,5-8,10,13H2,1-4H3/t15-/m0/s1
InChIKeyVAQVCOKWKZSSCX-HNNXBMFYSA-N
MW343.48 g/mol
LogP1.22
Rot. Bonds6

About (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine

(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 97227229) has the molecular formula C18H29N7 and a molecular weight of 343.48 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine
PubChem CID97227229
Molecular FormulaC18H29N7
Molecular Weight343.48 g/mol
Exact Mass343.25
IUPAC Name(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1cc(C)n(C[C@H](C)NCc2cnc(N3CCN(C)CC3)nc2)n1
InChIInChI=1S/C18H29N7/c1-14-9-16(3)25(22-14)13-15(2)19-10-17-11-20-18(21-12-17)24-7-5-23(4)6-8-24/h9,11-12,15,19H,5-8,10,13H2,1-4H3/t15-/m0/s1
InChIKeyVAQVCOKWKZSSCX-HNNXBMFYSA-N
XLogP1.22
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one
CID 97227250
1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine
CID 71849578
1-(3-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 71969184
4-[[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]methyl]benzenesulfonamide
CID 131930276
N-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 80628155
(2R)-1-(3,5-dimethylpyrazol-1-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propan-2-amine
CID 95213205
1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 50958138
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propan-2-amine
CID 95201478
(2R)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95277051
(2R)-1-(3,5-dimethylpyrazol-1-yl)-N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]propan-2-amine
CID 125436312
1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine
CID 56718473
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 95205420

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine (CID 97227229) is (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine is Cc1cc(C)n(C[C@H](C)NCc2cnc(N3CCN(C)CC3)nc2)n1.
What is the InChIKey of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is VAQVCOKWKZSSCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N7/c1-14-9-16(3)25(22-14)13-15(2)19-10-17-11-20-18(21-12-17)24-7-5-23(4)6-8-24/h9,11-12,15,19H,5-8,10,13H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine?
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 343.48 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 97227229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).