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

C19H28ClFN6O4 — CID 87210584

IUPACN-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1COCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C19H28ClFN6O4/c1-12-10-31-7-6-27(12)17-15(21)16(22-19(20)23-17)24-25-18(29)14(9-26(30)11-28)8-13-4-2-3-5-13/h11-14,30H,2-10H2,1H3,(H,25,29)(H,22,23,24)/t12-,14+/m1/s1
InChIKeyNHNTUHMWNNUUIV-OCCSQVGLSA-N
MW458.92 g/mol
LogP1.98
Rot. Bonds9

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

N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210584) has the molecular formula C19H28ClFN6O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210584
Molecular FormulaC19H28ClFN6O4
Molecular Weight458.92 g/mol
Exact Mass458.18
IUPAC NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1COCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C19H28ClFN6O4/c1-12-10-31-7-6-27(12)17-15(21)16(22-19(20)23-17)24-25-18(29)14(9-26(30)11-28)8-13-4-2-3-5-13/h11-14,30H,2-10H2,1H3,(H,25,29)(H,22,23,24)/t12-,14+/m1/s1
InChIKeyNHNTUHMWNNUUIV-OCCSQVGLSA-N
XLogP1.98
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 51.98
H-Bond Donors ≤ 53
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-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 87210584) is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is C[C@@H]1COCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F.
What is the InChIKey of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is NHNTUHMWNNUUIV-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H28ClFN6O4/c1-12-10-31-7-6-27(12)17-15(21)16(22-19(20)23-17)24-25-18(29)14(9-26(30)11-28)8-13-4-2-3-5-13/h11-14,30H,2-10H2,1H3,(H,25,29)(H,22,23,24)/t12-,14+/m1/s1.
What are the key properties of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 458.92 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).