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

C28H30ClN7O2 — CID 154640709

IUPAC2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C28H30ClN7O2/c1-16-10-12-36(13-11-16)27(38)24-17(2)32-23-14-18(8-9-19(23)24)33-28-31-15-21(29)25(35-28)34-22-7-5-4-6-20(22)26(37)30-3/h4-9,14-16,32H,10-13H2,1-3H3,(H,30,37)(H2,31,33,34,35)
InChIKeyUBOIYRRBODYKCS-UHFFFAOYSA-N
MW532.05 g/mol
LogP5.64
Rot. Bonds6

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

2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 154640709) has the molecular formula C28H30ClN7O2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID154640709
Molecular FormulaC28H30ClN7O2
Molecular Weight532.05 g/mol
Exact Mass531.21
IUPAC Name2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C28H30ClN7O2/c1-16-10-12-36(13-11-16)27(38)24-17(2)32-23-14-18(8-9-19(23)24)33-28-31-15-21(29)25(35-28)34-22-7-5-4-6-20(22)26(37)30-3/h4-9,14-16,32H,10-13H2,1-3H3,(H,30,37)(H2,31,33,34,35)
InChIKeyUBOIYRRBODYKCS-UHFFFAOYSA-N
XLogP5.64
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.05
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-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-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 154640709) is 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-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-methylpiperidine-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-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is UBOIYRRBODYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O2/c1-16-10-12-36(13-11-16)27(38)24-17(2)32-23-14-18(8-9-19(23)24)33-28-31-15-21(29)25(35-28)34-22-7-5-4-6-20(22)26(37)30-3/h4-9,14-16,32H,10-13H2,1-3H3,(H,30,37)(H2,31,33,34,35).
What are the key properties of 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 532.05 g/mol, XLogP of 5.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 154640709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).