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

C30H34FN11O2 — CID 170673014

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
SMILESCCNc1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F
InChIInChI=1S/C30H34FN11O2/c1-5-32-28-22(31)14-35-30(39-28)44-19-9-10-42(15-19)16-25(43)36-23-8-6-7-20-21(13-33-27(20)23)26-17(2)12-34-29(38-26)37-24-11-18(3)41(4)40-24/h6-8,11-14,19,33H,5,9-10,15-16H2,1-4H3,(H,36,43)(H,32,35,39)(H,34,37,38,40)/t19-/m0/s1
InChIKeyQEONNHLKLFLZCR-IBGZPJMESA-N
MW599.68 g/mol
LogP4.17
Rot. Bonds10

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170673014) has the molecular formula C30H34FN11O2 and a molecular weight of 599.68 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID170673014
Molecular FormulaC30H34FN11O2
Molecular Weight599.68 g/mol
Exact Mass599.29
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
SMILESCCNc1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F
InChIInChI=1S/C30H34FN11O2/c1-5-32-28-22(31)14-35-30(39-28)44-19-9-10-42(15-19)16-25(43)36-23-8-6-7-20-21(13-33-27(20)23)26-17(2)12-34-29(38-26)37-24-11-18(3)41(4)40-24/h6-8,11-14,19,33H,5,9-10,15-16H2,1-4H3,(H,36,43)(H,32,35,39)(H,34,37,38,40)/t19-/m0/s1
InChIKeyQEONNHLKLFLZCR-IBGZPJMESA-N
XLogP4.17
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (CID 170673014) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is CCNc1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F.
What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
The InChIKey is QEONNHLKLFLZCR-IBGZPJMESA-N. The full InChI is InChI=1S/C30H34FN11O2/c1-5-32-28-22(31)14-35-30(39-28)44-19-9-10-42(15-19)16-25(43)36-23-8-6-7-20-21(13-33-27(20)23)26-17(2)12-34-29(38-26)37-24-11-18(3)41(4)40-24/h6-8,11-14,19,33H,5,9-10,15-16H2,1-4H3,(H,36,43)(H,32,35,39)(H,34,37,38,40)/t19-/m0/s1.
What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 599.68 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-(ethylamino)-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).