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

C22H35ClFN7O4 — CID 58000568

IUPACN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCC(C)(CNc1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F)N1CCOCC1
InChIInChI=1S/C22H35ClFN7O4/c1-22(2,30-7-9-35-10-8-30)13-25-18-17(24)19(27-21(23)26-18)28-29-20(33)16(12-31(34)14-32)11-15-5-3-4-6-15/h14-16,34H,3-13H2,1-2H3,(H,29,33)(H2,25,26,27,28)/t16-/m1/s1
InChIKeyIYHDLPZKZLHCRT-MRXNPFEDSA-N
MW516.02 g/mol
LogP2.28
Rot. Bonds12

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

N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000568) has the molecular formula C22H35ClFN7O4 and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000568
Molecular FormulaC22H35ClFN7O4
Molecular Weight516.02 g/mol
Exact Mass515.24
IUPAC NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCC(C)(CNc1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F)N1CCOCC1
InChIInChI=1S/C22H35ClFN7O4/c1-22(2,30-7-9-35-10-8-30)13-25-18-17(24)19(27-21(23)26-18)28-29-20(33)16(12-31(34)14-32)11-15-5-3-4-6-15/h14-16,34H,3-13H2,1-2H3,(H,29,33)(H2,25,26,27,28)/t16-/m1/s1
InChIKeyIYHDLPZKZLHCRT-MRXNPFEDSA-N
XLogP2.28
TPSA131.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-methyl-2-morpholin-4-ylpropyl)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-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000568) is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)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-methyl-2-morpholin-4-ylpropyl)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-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CC(C)(CNc1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F)N1CCOCC1.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is IYHDLPZKZLHCRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H35ClFN7O4/c1-22(2,30-7-9-35-10-8-30)13-25-18-17(24)19(27-21(23)26-18)28-29-20(33)16(12-31(34)14-32)11-15-5-3-4-6-15/h14-16,34H,3-13H2,1-2H3,(H,29,33)(H2,25,26,27,28)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 516.02 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2-methyl-2-morpholin-4-ylpropyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).