2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine

C26H26ClN9O — CID 90431659

IUPAC2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3nc(Nc4cc(-c5ccccn5)[nH]n4)cc(N4CCN(C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C26H26ClN9O/c1-16-13-17-18(29-16)6-7-21(25(17)27)37-26-31-22(15-24(32-26)36-11-9-35(2)10-12-36)30-23-14-20(33-34-23)19-5-3-4-8-28-19/h3-8,13-15,29H,9-12H2,1-2H3,(H2,30,31,32,33,34)
InChIKeySEHHTUJHYOUZEG-UHFFFAOYSA-N
MW516.01 g/mol
LogP4.99
Rot. Bonds6

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 90431659) has the molecular formula C26H26ClN9O and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID90431659
Molecular FormulaC26H26ClN9O
Molecular Weight516.01 g/mol
Exact Mass515.19
IUPAC Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3nc(Nc4cc(-c5ccccn5)[nH]n4)cc(N4CCN(C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C26H26ClN9O/c1-16-13-17-18(29-16)6-7-21(25(17)27)37-26-31-22(15-24(32-26)36-11-9-35(2)10-12-36)30-23-14-20(33-34-23)19-5-3-4-8-28-19/h3-8,13-15,29H,9-12H2,1-2H3,(H2,30,31,32,33,34)
InChIKeySEHHTUJHYOUZEG-UHFFFAOYSA-N
XLogP4.99
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.01
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

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Related Compounds

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 90431605
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 90431565
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 90147403
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 90147364
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 118446565
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
CID 90147248
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(3-methylpiperazin-1-yl)pyrimidin-4-amine
CID 90431650
N-[2-[(2,4-dimethyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 90147501
2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 118446509
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 90147331
N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine
CID 90147518
6-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 90147326

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 90431659) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc2c(Cl)c(Oc3nc(Nc4cc(-c5ccccn5)[nH]n4)cc(N4CCN(C)CC4)n3)ccc2[nH]1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is SEHHTUJHYOUZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O/c1-16-13-17-18(29-16)6-7-21(25(17)27)37-26-31-22(15-24(32-26)36-11-9-35(2)10-12-36)30-23-14-20(33-34-23)19-5-3-4-8-28-19/h3-8,13-15,29H,9-12H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 516.01 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 90431659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).