N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine

C25H26ClN7 — CID 142210116

IUPACN-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine
SMILESCN1CCN(Cc2cc(Cl)cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C25H26ClN7/c1-31-11-13-32(14-12-31)18-19-15-20(26)17-21(16-19)29-25-27-9-7-23(30-25)24-8-10-28-33(24)22-5-3-2-4-6-22/h2-10,15-17H,11-14,18H2,1H3,(H,27,29,30)
InChIKeyZQHNEMJTLDKJAK-UHFFFAOYSA-N
MW459.99 g/mol
LogP4.47
Rot. Bonds6

About N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine

N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 142210116) has the molecular formula C25H26ClN7 and a molecular weight of 459.99 g/mol. Its IUPAC name is N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID142210116
Molecular FormulaC25H26ClN7
Molecular Weight459.99 g/mol
Exact Mass459.19
IUPAC NameN-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine
SMILESCN1CCN(Cc2cc(Cl)cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C25H26ClN7/c1-31-11-13-32(14-12-31)18-19-15-20(26)17-21(16-19)29-25-27-9-7-23(30-25)24-8-10-28-33(24)22-5-3-2-4-6-22/h2-10,15-17H,11-14,18H2,1H3,(H,27,29,30)
InChIKeyZQHNEMJTLDKJAK-UHFFFAOYSA-N
XLogP4.47
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide
CID 142210108
4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide
CID 91304135
4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
CID 10291841
N-(3,5-dimethylphenyl)-4-[2-(4-methoxyphenyl)pyrazol-3-yl]pyrimidin-2-amine
CID 10270559
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10435014
4-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896286
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 11487559
2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
CID 23536255
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368
N-(3-chlorophenyl)-4-(3-methylimidazol-4-yl)pyrimidin-2-amine
CID 22273498
4-(4-chloro-2-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71233786
2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid
CID 153351215

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine (CID 142210116) is N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine is CN1CCN(Cc2cc(Cl)cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)c2)CC1.
What is the InChIKey of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is ZQHNEMJTLDKJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7/c1-31-11-13-32(14-12-31)18-19-15-20(26)17-21(16-19)29-25-27-9-7-23(30-25)24-8-10-28-33(24)22-5-3-2-4-6-22/h2-10,15-17H,11-14,18H2,1H3,(H,27,29,30).
What are the key properties of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine?
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 459.99 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 142210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).