[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C23H28ClN7O — CID 67037223

IUPAC[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)c(Cl)c3)n2)n1C(C)C
InChIInChI=1S/C23H28ClN7O/c1-15(2)31-16(3)26-14-21(31)20-7-8-25-23(28-20)27-17-5-6-18(19(24)13-17)22(32)30-11-9-29(4)10-12-30/h5-8,13-15H,9-12H2,1-4H3,(H,25,27,28)
InChIKeyJZRDNOJZNNNUKO-UHFFFAOYSA-N
MW453.98 g/mol
LogP4.01
Rot. Bonds5

About [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67037223) has the molecular formula C23H28ClN7O and a molecular weight of 453.98 g/mol. Its IUPAC name is [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67037223
Molecular FormulaC23H28ClN7O
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC Name[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)c(Cl)c3)n2)n1C(C)C
InChIInChI=1S/C23H28ClN7O/c1-15(2)31-16(3)26-14-21(31)20-7-8-25-23(28-20)27-17-5-6-18(19(24)13-17)22(32)30-11-9-29(4)10-12-30/h5-8,13-15H,9-12H2,1-4H3,(H,25,27,28)
InChIKeyJZRDNOJZNNNUKO-UHFFFAOYSA-N
XLogP4.01
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 67037223) is [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)c(Cl)c3)n2)n1C(C)C.
What is the InChIKey of [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JZRDNOJZNNNUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O/c1-15(2)31-16(3)26-14-21(31)20-7-8-25-23(28-20)27-17-5-6-18(19(24)13-17)22(32)30-11-9-29(4)10-12-30/h5-8,13-15H,9-12H2,1-4H3,(H,25,27,28).
What are the key properties of [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 453.98 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67037223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).