N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C23H36FN7O5 — CID 87210512

IUPACN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCC[C@H](Nc1nc(OC)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F)C(=O)N1CCCC1
InChIInChI=1S/C23H36FN7O5/c1-3-17(22(34)30-10-6-7-11-30)25-19-18(24)20(27-23(26-19)36-2)28-29-21(33)16(13-31(35)14-32)12-15-8-4-5-9-15/h14-17,35H,3-13H2,1-2H3,(H,29,33)(H2,25,26,27,28)/t16-,17-/m0/s1
InChIKeyPUEULXJNWGTBBZ-IRXDYDNUSA-N
MW509.58 g/mol
LogP1.92
Rot. Bonds13

About N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210512) has the molecular formula C23H36FN7O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210512
Molecular FormulaC23H36FN7O5
Molecular Weight509.58 g/mol
Exact Mass509.28
IUPAC NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCC[C@H](Nc1nc(OC)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F)C(=O)N1CCCC1
InChIInChI=1S/C23H36FN7O5/c1-3-17(22(34)30-10-6-7-11-30)25-19-18(24)20(27-23(26-19)36-2)28-29-21(33)16(13-31(35)14-32)12-15-8-4-5-9-15/h14-17,35H,3-13H2,1-2H3,(H,29,33)(H2,25,26,27,28)/t16-,17-/m0/s1
InChIKeyPUEULXJNWGTBBZ-IRXDYDNUSA-N
XLogP1.92
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 51.92
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-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87210512) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is CC[C@H](Nc1nc(OC)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F)C(=O)N1CCCC1.
What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is PUEULXJNWGTBBZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H36FN7O5/c1-3-17(22(34)30-10-6-7-11-30)25-19-18(24)20(27-23(26-19)36-2)28-29-21(33)16(13-31(35)14-32)12-15-8-4-5-9-15/h14-17,35H,3-13H2,1-2H3,(H,29,33)(H2,25,26,27,28)/t16-,17-/m0/s1.
What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 509.58 g/mol, XLogP of 1.92, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methoxy-6-[[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).