2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C27H29ClN8O2 — CID 154640711

IUPAC2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCN(C)CC4)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C27H29ClN8O2/c1-16-23(26(38)36-12-10-35(3)11-13-36)18-9-8-17(14-22(18)31-16)32-27-30-15-20(28)24(34-27)33-21-7-5-4-6-19(21)25(37)29-2/h4-9,14-15,31H,10-13H2,1-3H3,(H,29,37)(H2,30,32,33,34)
InChIKeyLTDCWSPXSOVLPK-UHFFFAOYSA-N
MW533.04 g/mol
LogP4.15
Rot. Bonds6

About 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 154640711) has the molecular formula C27H29ClN8O2 and a molecular weight of 533.04 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID154640711
Molecular FormulaC27H29ClN8O2
Molecular Weight533.04 g/mol
Exact Mass532.21
IUPAC Name2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCN(C)CC4)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C27H29ClN8O2/c1-16-23(26(38)36-12-10-35(3)11-13-36)18-9-8-17(14-22(18)31-16)32-27-30-15-20(28)24(34-27)33-21-7-5-4-6-19(21)25(37)29-2/h4-9,14-15,31H,10-13H2,1-3H3,(H,29,37)(H2,30,32,33,34)
InChIKeyLTDCWSPXSOVLPK-UHFFFAOYSA-N
XLogP4.15
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.04
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 154640711) is 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCN(C)CC4)c(C)[nH]c3c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is LTDCWSPXSOVLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O2/c1-16-23(26(38)36-12-10-35(3)11-13-36)18-9-8-17(14-22(18)31-16)32-27-30-15-20(28)24(34-27)33-21-7-5-4-6-19(21)25(37)29-2/h4-9,14-15,31H,10-13H2,1-3H3,(H,29,37)(H2,30,32,33,34).
What are the key properties of 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 533.04 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 154640711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).