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

C30H34FN11O2 — CID 170672910

IUPAC2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(N(C)C)ncc4F)C3)cccc12
InChIInChI=1S/C30H34FN11O2/c1-17-12-33-29(36-24-11-18(2)41(5)39-24)37-26(17)21-13-32-27-20(21)7-6-8-23(27)35-25(43)16-42-10-9-19(15-42)44-28-22(31)14-34-30(38-28)40(3)4/h6-8,11-14,19,32H,9-10,15-16H2,1-5H3,(H,35,43)(H,33,36,37,39)/t19-/m0/s1
InChIKeyDKCYZMIDJLZUHK-IBGZPJMESA-N
MW599.68 g/mol
LogP3.81
Rot. Bonds9

About 2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-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-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672910) has the molecular formula C30H34FN11O2 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-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-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672910
Molecular FormulaC30H34FN11O2
Molecular Weight599.68 g/mol
Exact Mass599.29
IUPAC Name2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(N(C)C)ncc4F)C3)cccc12
InChIInChI=1S/C30H34FN11O2/c1-17-12-33-29(36-24-11-18(2)41(5)39-24)37-26(17)21-13-32-27-20(21)7-6-8-23(27)35-25(43)16-42-10-9-19(15-42)44-28-22(31)14-34-30(38-28)40(3)4/h6-8,11-14,19,32H,9-10,15-16H2,1-5H3,(H,35,43)(H,33,36,37,39)/t19-/m0/s1
InChIKeyDKCYZMIDJLZUHK-IBGZPJMESA-N
XLogP3.81
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-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-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672910) is 2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-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-[2-(dimethylamino)-5-fluoropyrimidin-4-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-[2-(dimethylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(N(C)C)ncc4F)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-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 DKCYZMIDJLZUHK-IBGZPJMESA-N. The full InChI is InChI=1S/C30H34FN11O2/c1-17-12-33-29(36-24-11-18(2)41(5)39-24)37-26(17)21-13-32-27-20(21)7-6-8-23(27)35-25(43)16-42-10-9-19(15-42)44-28-22(31)14-34-30(38-28)40(3)4/h6-8,11-14,19,32H,9-10,15-16H2,1-5H3,(H,35,43)(H,33,36,37,39)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-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-[2-(dimethylamino)-5-fluoropyrimidin-4-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 599.68 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(dimethylamino)-5-fluoropyrimidin-4-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 170672910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).