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

C19H28ClFN6O4 — CID 58000543

IUPACN-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(NC2CCOCC2)c1F
InChIInChI=1S/C19H28ClFN6O4/c20-19-23-16(22-14-5-7-31-8-6-14)15(21)17(24-19)25-26-18(29)13(10-27(30)11-28)9-12-3-1-2-4-12/h11-14,30H,1-10H2,(H,26,29)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyANGGRNFDZFWROZ-CYBMUJFWSA-N
MW458.92 g/mol
LogP2.35
Rot. Bonds10

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

N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000543) has the molecular formula C19H28ClFN6O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000543
Molecular FormulaC19H28ClFN6O4
Molecular Weight458.92 g/mol
Exact Mass458.18
IUPAC NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(NC2CCOCC2)c1F
InChIInChI=1S/C19H28ClFN6O4/c20-19-23-16(22-14-5-7-31-8-6-14)15(21)17(24-19)25-26-18(29)13(10-27(30)11-28)9-12-3-1-2-4-12/h11-14,30H,1-10H2,(H,26,29)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyANGGRNFDZFWROZ-CYBMUJFWSA-N
XLogP2.35
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 52.35
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-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000543) is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)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-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(NC2CCOCC2)c1F.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is ANGGRNFDZFWROZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H28ClFN6O4/c20-19-23-16(22-14-5-7-31-8-6-14)15(21)17(24-19)25-26-18(29)13(10-27(30)11-28)9-12-3-1-2-4-12/h11-14,30H,1-10H2,(H,26,29)(H2,22,23,24,25)/t13-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 458.92 g/mol, XLogP of 2.35, 10 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-(oxan-4-ylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).