2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C32H38FN11O2 — CID 170673039

IUPAC2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCCN(CC)c1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F
InChIInChI=1S/C32H38FN11O2/c1-6-44(7-2)30-24(33)16-36-32(40-30)46-21-11-12-43(17-21)18-27(45)37-25-10-8-9-22-23(15-34-29(22)25)28-19(3)14-35-31(39-28)38-26-13-20(4)42(5)41-26/h8-10,13-16,21,34H,6-7,11-12,17-18H2,1-5H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1
InChIKeyLKPRNXPBZJVBEQ-NRFANRHFSA-N
MW627.73 g/mol
LogP4.59
Rot. Bonds11

About 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170673039) has the molecular formula C32H38FN11O2 and a molecular weight of 627.73 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170673039
Molecular FormulaC32H38FN11O2
Molecular Weight627.73 g/mol
Exact Mass627.32
IUPAC Name2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCCN(CC)c1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F
InChIInChI=1S/C32H38FN11O2/c1-6-44(7-2)30-24(33)16-36-32(40-30)46-21-11-12-43(17-21)18-27(45)37-25-10-8-9-22-23(15-34-29(22)25)28-19(3)14-35-31(39-28)38-26-13-20(4)42(5)41-26/h8-10,13-16,21,34H,6-7,11-12,17-18H2,1-5H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1
InChIKeyLKPRNXPBZJVBEQ-NRFANRHFSA-N
XLogP4.59
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170673039) is 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is CCN(CC)c1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F.
What is the InChIKey of 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is LKPRNXPBZJVBEQ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H38FN11O2/c1-6-44(7-2)30-24(33)16-36-32(40-30)46-21-11-12-43(17-21)18-27(45)37-25-10-8-9-22-23(15-34-29(22)25)28-19(3)14-35-31(39-28)38-26-13-20(4)42(5)41-26/h8-10,13-16,21,34H,6-7,11-12,17-18H2,1-5H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 627.73 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-(diethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170673039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).