5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide

C32H27N9O2 — CID 170672963

IUPAC5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C(N)=O)nc4)C3=O)cccc12
InChIInChI=1S/C32H27N9O2/c1-17-13-36-32(37-27-12-18(2)40(3)39-27)38-28(17)23-15-35-29-21(23)7-5-9-26(29)41-16-24-20(6-4-8-22(24)31(41)43)19-10-11-25(30(33)42)34-14-19/h4-15,35H,16H2,1-3H3,(H2,33,42)(H,36,37,38,39)
InChIKeyMUIOGMANSTZCQR-UHFFFAOYSA-N
MW569.63 g/mol
LogP5.04
Rot. Bonds6

About 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide

5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide (PubChem CID 170672963) has the molecular formula C32H27N9O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide
PubChem CID170672963
Molecular FormulaC32H27N9O2
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC Name5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C(N)=O)nc4)C3=O)cccc12
InChIInChI=1S/C32H27N9O2/c1-17-13-36-32(37-27-12-18(2)40(3)39-27)38-28(17)23-15-35-29-21(23)7-5-9-26(29)41-16-24-20(6-4-8-22(24)31(41)43)19-10-11-25(30(33)42)34-14-19/h4-15,35H,16H2,1-3H3,(H2,33,42)(H,36,37,38,39)
InChIKeyMUIOGMANSTZCQR-UHFFFAOYSA-N
XLogP5.04
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide (CID 170672963) is 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C(N)=O)nc4)C3=O)cccc12.
What is the InChIKey of 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide?
The InChIKey is MUIOGMANSTZCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9O2/c1-17-13-36-32(37-27-12-18(2)40(3)39-27)38-28(17)23-15-35-29-21(23)7-5-9-26(29)41-16-24-20(6-4-8-22(24)31(41)43)19-10-11-25(30(33)42)34-14-19/h4-15,35H,16H2,1-3H3,(H2,33,42)(H,36,37,38,39).
What are the key properties of 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide?
5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170672963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).