3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

C30H37N9O2 — CID 59173450

IUPAC3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(C)O)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C30H37N9O2/c1-20-9-10-24(33-29(40)22-7-6-8-23(16-22)30(3,4)41)17-25(20)34-28-15-21(2)35-39(28)27-18-26(31-19-32-27)36-38-13-11-37(5)12-14-38/h6-10,15-19,34,41H,11-14H2,1-5H3,(H,33,40)(H,31,32,36)
InChIKeyGYLSDHZSGXAAMD-UHFFFAOYSA-N
MW555.69 g/mol
LogP4.08
Rot. Bonds8

About 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (PubChem CID 59173450) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
PubChem CID59173450
Molecular FormulaC30H37N9O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Name3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(C)O)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C30H37N9O2/c1-20-9-10-24(33-29(40)22-7-6-8-23(16-22)30(3,4)41)17-25(20)34-28-15-21(2)35-39(28)27-18-26(31-19-32-27)36-38-13-11-37(5)12-14-38/h6-10,15-19,34,41H,11-14H2,1-5H3,(H,33,40)(H,31,32,36)
InChIKeyGYLSDHZSGXAAMD-UHFFFAOYSA-N
XLogP4.08
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (CID 59173450) is 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(C)(C)O)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
The InChIKey is GYLSDHZSGXAAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-20-9-10-24(33-29(40)22-7-6-8-23(16-22)30(3,4)41)17-25(20)34-28-15-21(2)35-39(28)27-18-26(31-19-32-27)36-38-13-11-37(5)12-14-38/h6-10,15-19,34,41H,11-14H2,1-5H3,(H,33,40)(H,31,32,36).
What are the key properties of 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide has a molecular weight of 555.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 59173450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).