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

C32H33N9O2 — CID 170673123

IUPAC(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)[C@@H]5CCN(C)C5)cccc4C3=O)cccc12
InChIInChI=1S/C32H33N9O2/c1-18-14-34-32(36-27-13-19(2)40(4)38-27)37-28(18)23-15-33-29-21(23)7-6-10-26(29)41-17-24-22(31(41)43)8-5-9-25(24)35-30(42)20-11-12-39(3)16-20/h5-10,13-15,20,33H,11-12,16-17H2,1-4H3,(H,35,42)(H,34,36,37,38)/t20-/m1/s1
InChIKeyZWYRDAUWSVWJDB-HXUWFJFHSA-N
MW575.68 g/mol
LogP4.77
Rot. Bonds6

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

(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 170673123) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide
PubChem CID170673123
Molecular FormulaC32H33N9O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)[C@@H]5CCN(C)C5)cccc4C3=O)cccc12
InChIInChI=1S/C32H33N9O2/c1-18-14-34-32(36-27-13-19(2)40(4)38-27)37-28(18)23-15-33-29-21(23)7-6-10-26(29)41-17-24-22(31(41)43)8-5-9-25(24)35-30(42)20-11-12-39(3)16-20/h5-10,13-15,20,33H,11-12,16-17H2,1-4H3,(H,35,42)(H,34,36,37,38)/t20-/m1/s1
InChIKeyZWYRDAUWSVWJDB-HXUWFJFHSA-N
XLogP4.77
TPSA124.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide (CID 170673123) is (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)[C@@H]5CCN(C)C5)cccc4C3=O)cccc12.
What is the InChIKey of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is ZWYRDAUWSVWJDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-18-14-34-32(36-27-13-19(2)40(4)38-27)37-28(18)23-15-33-29-21(23)7-6-10-26(29)41-17-24-22(31(41)43)8-5-9-25(24)35-30(42)20-11-12-39(3)16-20/h5-10,13-15,20,33H,11-12,16-17H2,1-4H3,(H,35,42)(H,34,36,37,38)/t20-/m1/s1.
What are the key properties of (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide?
(3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170673123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).