[1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C47H64N14O2 — CID 123583147

IUPAC[1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1cc(Nc2nc(N3CC(C4CCC(c5cc(Nc6nc(N7CCCC7C(=O)N7CCCC7)nc7c6CCC7)n[nH]5)CC4)CC3C(=O)N3CCCC3)nc3c2CCC3)n[nH]1
InChIInChI=1S/C47H64N14O2/c1-28(2)36-25-40(56-54-36)50-43-33-11-8-13-35(33)49-47(53-43)61-27-31(24-39(61)45(63)59-21-5-6-22-59)29-15-17-30(18-16-29)37-26-41(57-55-37)51-42-32-10-7-12-34(32)48-46(52-42)60-23-9-14-38(60)44(62)58-19-3-4-20-58/h25-26,28-31,38-39H,3-24,27H2,1-2H3,(H2,48,51,52,55,57)(H2,49,50,53,54,56)
InChIKeyJHGQAWLQEXPBFL-UHFFFAOYSA-N
MW857.12 g/mol
LogP6.68
Rot. Bonds11

About [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 123583147) has the molecular formula C47H64N14O2 and a molecular weight of 857.12 g/mol. Its IUPAC name is [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID123583147
Molecular FormulaC47H64N14O2
Molecular Weight857.12 g/mol
Exact Mass856.53
IUPAC Name[1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1cc(Nc2nc(N3CC(C4CCC(c5cc(Nc6nc(N7CCCC7C(=O)N7CCCC7)nc7c6CCC7)n[nH]5)CC4)CC3C(=O)N3CCCC3)nc3c2CCC3)n[nH]1
InChIInChI=1S/C47H64N14O2/c1-28(2)36-25-40(56-54-36)50-43-33-11-8-13-35(33)49-47(53-43)61-27-31(24-39(61)45(63)59-21-5-6-22-59)29-15-17-30(18-16-29)37-26-41(57-55-37)51-42-32-10-7-12-34(32)48-46(52-42)60-23-9-14-38(60)44(62)58-19-3-4-20-58/h25-26,28-31,38-39H,3-24,27H2,1-2H3,(H2,48,51,52,55,57)(H2,49,50,53,54,56)
InChIKeyJHGQAWLQEXPBFL-UHFFFAOYSA-N
XLogP6.68
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.12
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 123583147) is [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is CC(C)c1cc(Nc2nc(N3CC(C4CCC(c5cc(Nc6nc(N7CCCC7C(=O)N7CCCC7)nc7c6CCC7)n[nH]5)CC4)CC3C(=O)N3CCCC3)nc3c2CCC3)n[nH]1.
What is the InChIKey of [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JHGQAWLQEXPBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N14O2/c1-28(2)36-25-40(56-54-36)50-43-33-11-8-13-35(33)49-47(53-43)61-27-31(24-39(61)45(63)59-21-5-6-22-59)29-15-17-30(18-16-29)37-26-41(57-55-37)51-42-32-10-7-12-34(32)48-46(52-42)60-23-9-14-38(60)44(62)58-19-3-4-20-58/h25-26,28-31,38-39H,3-24,27H2,1-2H3,(H2,48,51,52,55,57)(H2,49,50,53,54,56).
What are the key properties of [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 857.12 g/mol, XLogP of 6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[5-[4-[1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]cyclohexyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123583147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).