N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C17H26ClFN6O4 — CID 58000516

IUPACN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCN(CCO)c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C17H26ClFN6O4/c1-24(6-7-26)15-13(19)14(20-17(18)21-15)22-23-16(28)12(9-25(29)10-27)8-11-4-2-3-5-11/h10-12,26,29H,2-9H2,1H3,(H,23,28)(H,20,21,22)/t12-/m1/s1
InChIKeyLPSVYBCTOOJYEI-GFCCVEGCSA-N
MW432.88 g/mol
LogP1.18
Rot. Bonds11

About N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000516) has the molecular formula C17H26ClFN6O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000516
Molecular FormulaC17H26ClFN6O4
Molecular Weight432.88 g/mol
Exact Mass432.17
IUPAC NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCN(CCO)c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C17H26ClFN6O4/c1-24(6-7-26)15-13(19)14(20-17(18)21-15)22-23-16(28)12(9-25(29)10-27)8-11-4-2-3-5-11/h10-12,26,29H,2-9H2,1H3,(H,23,28)(H,20,21,22)/t12-/m1/s1
InChIKeyLPSVYBCTOOJYEI-GFCCVEGCSA-N
XLogP1.18
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000516) is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CN(CCO)c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is LPSVYBCTOOJYEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26ClFN6O4/c1-24(6-7-26)15-13(19)14(20-17(18)21-15)22-23-16(28)12(9-25(29)10-27)8-11-4-2-3-5-11/h10-12,26,29H,2-9H2,1H3,(H,23,28)(H,20,21,22)/t12-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 432.88 g/mol, XLogP of 1.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).