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

C27H28ClN7O3 — CID 154640730

IUPAC2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C27H28ClN7O3/c1-15-23(26(38)35-11-9-17(36)10-12-35)18-8-7-16(13-22(18)31-15)32-27-30-14-20(28)24(34-27)33-21-6-4-3-5-19(21)25(37)29-2/h3-8,13-14,17,31,36H,9-12H2,1-2H3,(H,29,37)(H2,30,32,33,34)
InChIKeyNRESBMASWDVINZ-UHFFFAOYSA-N
MW534.02 g/mol
LogP4.36
Rot. Bonds6

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

2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 154640730) has the molecular formula C27H28ClN7O3 and a molecular weight of 534.02 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID154640730
Molecular FormulaC27H28ClN7O3
Molecular Weight534.02 g/mol
Exact Mass533.19
IUPAC Name2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C27H28ClN7O3/c1-15-23(26(38)35-11-9-17(36)10-12-35)18-8-7-16(13-22(18)31-15)32-27-30-14-20(28)24(34-27)33-21-6-4-3-5-19(21)25(37)29-2/h3-8,13-14,17,31,36H,9-12H2,1-2H3,(H,29,37)(H2,30,32,33,34)
InChIKeyNRESBMASWDVINZ-UHFFFAOYSA-N
XLogP4.36
TPSA135.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 154640730) is 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is NRESBMASWDVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O3/c1-15-23(26(38)35-11-9-17(36)10-12-35)18-8-7-16(13-22(18)31-15)32-27-30-14-20(28)24(34-27)33-21-6-4-3-5-19(21)25(37)29-2/h3-8,13-14,17,31,36H,9-12H2,1-2H3,(H,29,37)(H2,30,32,33,34).
What are the key properties of 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 534.02 g/mol, XLogP of 4.36, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 154640730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).