N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide

C29H33FN6O2 — CID 122460412

IUPACN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide
SMILESO=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCNCC1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C29H33FN6O2/c30-23-10-8-20(9-11-23)24-19-26(24)32-12-1-3-25(29(38)36-17-15-31-16-18-36)35-28(37)22-6-4-21(5-7-22)27-33-13-2-14-34-27/h2,4-11,13-14,24-26,31-32H,1,3,12,15-19H2,(H,35,37)/t24-,25-,26+/m0/s1
InChIKeyOGBZQGIUYKINTK-KKUQBAQOSA-N
MW516.62 g/mol
LogP2.74
Rot. Bonds10

About N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide (PubChem CID 122460412) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide
PubChem CID122460412
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide
SMILESO=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCNCC1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C29H33FN6O2/c30-23-10-8-20(9-11-23)24-19-26(24)32-12-1-3-25(29(38)36-17-15-31-16-18-36)35-28(37)22-6-4-21(5-7-22)27-33-13-2-14-34-27/h2,4-11,13-14,24-26,31-32H,1,3,12,15-19H2,(H,35,37)/t24-,25-,26+/m0/s1
InChIKeyOGBZQGIUYKINTK-KKUQBAQOSA-N
XLogP2.74
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide (CID 122460412) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCNCC1)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide?
The InChIKey is OGBZQGIUYKINTK-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H33FN6O2/c30-23-10-8-20(9-11-23)24-19-26(24)32-12-1-3-25(29(38)36-17-15-31-16-18-36)35-28(37)22-6-4-21(5-7-22)27-33-13-2-14-34-27/h2,4-11,13-14,24-26,31-32H,1,3,12,15-19H2,(H,35,37)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide?
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 516.62 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 122460412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).