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

C30H34FN11O2 — CID 170672799

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NCCF)n4)C3)cccc12
InChIInChI=1S/C30H34FN11O2/c1-18-14-35-30(37-24-13-19(2)41(3)40-24)39-27(18)22-15-34-28-21(22)5-4-6-23(28)36-25(43)17-42-12-8-20(16-42)44-26-7-10-32-29(38-26)33-11-9-31/h4-7,10,13-15,20,34H,8-9,11-12,16-17H2,1-3H3,(H,36,43)(H,32,33,38)(H,35,37,39,40)/t20-/m0/s1
InChIKeyWCPMUCJWQCTEBP-FQEVSTJZSA-N
MW599.68 g/mol
LogP3.98
Rot. Bonds11

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[2-(2-fluoroethylamino)pyrimidin-4-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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170672799) 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-[2-(2-fluoroethylamino)pyrimidin-4-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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID170672799
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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NCCF)n4)C3)cccc12
InChIInChI=1S/C30H34FN11O2/c1-18-14-35-30(37-24-13-19(2)41(3)40-24)39-27(18)22-15-34-28-21(22)5-4-6-23(28)36-25(43)17-42-12-8-20(16-42)44-26-7-10-32-29(38-26)33-11-9-31/h4-7,10,13-15,20,34H,8-9,11-12,16-17H2,1-3H3,(H,36,43)(H,32,33,38)(H,35,37,39,40)/t20-/m0/s1
InChIKeyWCPMUCJWQCTEBP-FQEVSTJZSA-N
XLogP3.98
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 53.98
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-[2-(2-fluoroethylamino)pyrimidin-4-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-[2-(2-fluoroethylamino)pyrimidin-4-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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 170672799) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[2-(2-fluoroethylamino)pyrimidin-4-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-[2-(2-fluoroethylamino)pyrimidin-4-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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NCCF)n4)C3)cccc12.
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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?
The InChIKey is WCPMUCJWQCTEBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34FN11O2/c1-18-14-35-30(37-24-13-19(2)41(3)40-24)39-27(18)22-15-34-28-21(22)5-4-6-23(28)36-25(43)17-42-12-8-20(16-42)44-26-7-10-32-29(38-26)33-11-9-31/h4-7,10,13-15,20,34H,8-9,11-12,16-17H2,1-3H3,(H,36,43)(H,32,33,38)(H,35,37,39,40)/t20-/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-[2-(2-fluoroethylamino)pyrimidin-4-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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 599.68 g/mol, XLogP of 3.98, 11 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-[2-(2-fluoroethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).