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

C20H30FN5O3 — CID 149488302

IUPAC(2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCc1nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC(C)C2)n1
InChIInChI=1S/C20H30FN5O3/c1-13-9-25(10-13)19-18(21)17(23-14(2)24-19)8-22-20(28)16(11-26(29)12-27)7-15-5-3-4-6-15/h12-13,15-16,29H,3-11H2,1-2H3,(H,22,28)/t16-/m1/s1
InChIKeyZEPHKIOTAGLLNO-MRXNPFEDSA-N
MW407.49 g/mol
LogP2.04
Rot. Bonds9

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

(2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 149488302) has the molecular formula C20H30FN5O3 and a molecular weight of 407.49 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID149488302
Molecular FormulaC20H30FN5O3
Molecular Weight407.49 g/mol
Exact Mass407.23
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCc1nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC(C)C2)n1
InChIInChI=1S/C20H30FN5O3/c1-13-9-25(10-13)19-18(21)17(23-14(2)24-19)8-22-20(28)16(11-26(29)12-27)7-15-5-3-4-6-15/h12-13,15-16,29H,3-11H2,1-2H3,(H,22,28)/t16-/m1/s1
InChIKeyZEPHKIOTAGLLNO-MRXNPFEDSA-N
XLogP2.04
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(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
(2R)-N-[(6-butyl-5-fluoro-2-methylpyrimidin-4-yl)methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159937964
(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159087849
(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
N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 143803878
(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-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159829698
(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
(2R)-N-[[6-butyl-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159245003
(2R)-N-[[6-(cyclobutylmethyl)-5-fluoro-2-(fluoromethyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159905428
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87453748
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000531

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide (CID 149488302) is (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide is Cc1nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC(C)C2)n1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is ZEPHKIOTAGLLNO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30FN5O3/c1-13-9-25(10-13)19-18(21)17(23-14(2)24-19)8-22-20(28)16(11-26(29)12-27)7-15-5-3-4-6-15/h12-13,15-16,29H,3-11H2,1-2H3,(H,22,28)/t16-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 407.49 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[[5-fluoro-2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]methyl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 149488302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).