N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide

C28H31FN6O2 — CID 122460564

IUPACN-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
SMILESCN1CCN(C(=O)C(CN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ncccn3)cc2)CC1
InChIInChI=1S/C28H31FN6O2/c1-34-13-15-35(16-14-34)28(37)25(18-32-24-17-23(24)19-7-9-22(29)10-8-19)33-27(36)21-5-3-20(4-6-21)26-30-11-2-12-31-26/h2-12,23-25,32H,13-18H2,1H3,(H,33,36)/t23-,24+,25?/m0/s1
InChIKeyBZZBOVNHNXFCIF-ZXABPTRBSA-N
MW502.59 g/mol
LogP2.30
Rot. Bonds8

About N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide

N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide (PubChem CID 122460564) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
PubChem CID122460564
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC NameN-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
SMILESCN1CCN(C(=O)C(CN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ncccn3)cc2)CC1
InChIInChI=1S/C28H31FN6O2/c1-34-13-15-35(16-14-34)28(37)25(18-32-24-17-23(24)19-7-9-22(29)10-8-19)33-27(36)21-5-3-20(4-6-21)26-30-11-2-12-31-26/h2-12,23-25,32H,13-18H2,1H3,(H,33,36)/t23-,24+,25?/m0/s1
InChIKeyBZZBOVNHNXFCIF-ZXABPTRBSA-N
XLogP2.30
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
N-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122460669
4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 170177503
N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 159328198
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(tetrazol-1-yl)benzamide
CID 122460536
N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122488137
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
2-[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67370694
4-(1,2-dihydrotriazol-3-yl)-N-[(2S)-5-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 129124972
N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 129124917

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide (CID 122460564) is N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide is CN1CCN(C(=O)C(CN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ncccn3)cc2)CC1.
What is the InChIKey of N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide?
The InChIKey is BZZBOVNHNXFCIF-ZXABPTRBSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-34-13-15-35(16-14-34)28(37)25(18-32-24-17-23(24)19-7-9-22(29)10-8-19)33-27(36)21-5-3-20(4-6-21)26-30-11-2-12-31-26/h2-12,23-25,32H,13-18H2,1H3,(H,33,36)/t23-,24+,25?/m0/s1.
What are the key properties of N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide?
N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 502.59 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 122460564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).