N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C22H36FN7O3S — CID 58000524

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCCC1(N(C)C)CN(c2nc(SC)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C22H36FN7O3S/c1-5-22(28(2)3)12-29(13-22)19-17(23)18(24-21(25-19)34-4)26-27-20(32)16(11-30(33)14-31)10-15-8-6-7-9-15/h14-16,33H,5-13H2,1-4H3,(H,27,32)(H,24,25,26)/t16-/m1/s1
InChIKeyHLUKVFFUXOLYES-MRXNPFEDSA-N
MW497.64 g/mol
LogP2.36
Rot. Bonds12

About N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000524) has the molecular formula C22H36FN7O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000524
Molecular FormulaC22H36FN7O3S
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCCC1(N(C)C)CN(c2nc(SC)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C22H36FN7O3S/c1-5-22(28(2)3)12-29(13-22)19-17(23)18(24-21(25-19)34-4)26-27-20(32)16(11-30(33)14-31)10-15-8-6-7-9-15/h14-16,33H,5-13H2,1-4H3,(H,27,32)(H,24,25,26)/t16-/m1/s1
InChIKeyHLUKVFFUXOLYES-MRXNPFEDSA-N
XLogP2.36
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.36
H-Bond Donors ≤ 53
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)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 58000524) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is CCC1(N(C)C)CN(c2nc(SC)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is HLUKVFFUXOLYES-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H36FN7O3S/c1-5-22(28(2)3)12-29(13-22)19-17(23)18(24-21(25-19)34-4)26-27-20(32)16(11-30(33)14-31)10-15-8-6-7-9-15/h14-16,33H,5-13H2,1-4H3,(H,27,32)(H,24,25,26)/t16-/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 497.64 g/mol, XLogP of 2.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).