(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C22H34ClFN6O3 — CID 159829698

IUPAC(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCN1CCN(c2nc(Cl)nc(CNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)CC1(C)C
InChIInChI=1S/C22H34ClFN6O3/c1-22(2)13-29(9-8-28(22)3)19-18(24)17(26-21(23)27-19)11-25-20(32)16(12-30(33)14-31)10-15-6-4-5-7-15/h14-16,33H,4-13H2,1-3H3,(H,25,32)/t16-/m1/s1
InChIKeyNNHNBRPLMOAANC-MRXNPFEDSA-N
MW485.00 g/mol
LogP2.46
Rot. Bonds9

About (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 159829698) has the molecular formula C22H34ClFN6O3 and a molecular weight of 485.00 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID159829698
Molecular FormulaC22H34ClFN6O3
Molecular Weight485.00 g/mol
Exact Mass484.24
IUPAC Name(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCN1CCN(c2nc(Cl)nc(CNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)CC1(C)C
InChIInChI=1S/C22H34ClFN6O3/c1-22(2)13-29(9-8-28(22)3)19-18(24)17(26-21(23)27-19)11-25-20(32)16(12-30(33)14-31)10-15-6-4-5-7-15/h14-16,33H,4-13H2,1-3H3,(H,25,32)/t16-/m1/s1
InChIKeyNNHNBRPLMOAANC-MRXNPFEDSA-N
XLogP2.46
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.00
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide with MolForge

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Related Compounds

N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210170
(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 148925326
(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159397565
(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159087849
(2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 158257250
N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 89412907
(2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide
CID 149488302
(2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 162024781
(2R)-N-[[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-fluoro-2-methylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 160900524
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000601
N-[(2R)-3-[2-[2-chloro-6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000603
(2R)-N-[(6-butyl-5-fluoro-2-methylpyrimidin-4-yl)methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159937964

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 159829698) is (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is CN1CCN(c2nc(Cl)nc(CNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)CC1(C)C.
What is the InChIKey of (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is NNHNBRPLMOAANC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H34ClFN6O3/c1-22(2)13-29(9-8-28(22)3)19-18(24)17(26-21(23)27-19)11-25-20(32)16(12-30(33)14-31)10-15-6-4-5-7-15/h14-16,33H,4-13H2,1-3H3,(H,25,32)/t16-/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 485.00 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 159829698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).