methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate

C23H21ClN6O3 — CID 159899797

IUPACmethyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C23H21ClN6O3/c1-12-19(22(32)33-3)14-9-8-13(10-18(14)27-12)28-23-26-11-16(24)20(30-23)29-17-7-5-4-6-15(17)21(31)25-2/h4-11,27H,1-3H3,(H,25,31)(H2,26,28,29,30)
InChIKeyNVUPNUYPCRNJSF-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.55
Rot. Bonds6

About methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate

methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate (PubChem CID 159899797) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
PubChem CID159899797
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Namemethyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl
InChIInChI=1S/C23H21ClN6O3/c1-12-19(22(32)33-3)14-9-8-13(10-18(14)27-12)28-23-26-11-16(24)20(30-23)29-17-7-5-4-6-15(17)21(31)25-2/h4-11,27H,1-3H3,(H,25,31)(H2,26,28,29,30)
InChIKeyNVUPNUYPCRNJSF-UHFFFAOYSA-N
XLogP4.55
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate (CID 159899797) is methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl.
What is the InChIKey of methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is NVUPNUYPCRNJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-12-19(22(32)33-3)14-9-8-13(10-18(14)27-12)28-23-26-11-16(24)20(30-23)29-17-7-5-4-6-15(17)21(31)25-2/h4-11,27H,1-3H3,(H,25,31)(H2,26,28,29,30).
What are the key properties of methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 464.91 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 159899797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).