[(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

C20H31ClFN7O3 — CID 87210275

IUPAC[(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESC[C@H]1CN(c2nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC3CCCC3)c2F)CCN1C
InChIInChI=1S/C20H31ClFN7O3/c1-12-11-29(8-7-28(12)2)17-15(22)16(24-19(21)25-17)26-27-18(30)14(10-23-20(31)32)9-13-5-3-4-6-13/h12-14,23H,3-11H2,1-2H3,(H,27,30)(H,31,32)(H,24,25,26)/t12-,14+/m0/s1
InChIKeyHZJKRZCVXWOJEN-GXTWGEPZSA-N
MW471.97 g/mol
LogP2.32
Rot. Bonds8

About [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

[(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87210275) has the molecular formula C20H31ClFN7O3 and a molecular weight of 471.97 g/mol. Its IUPAC name is [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
PubChem CID87210275
Molecular FormulaC20H31ClFN7O3
Molecular Weight471.97 g/mol
Exact Mass471.22
IUPAC Name[(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESC[C@H]1CN(c2nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC3CCCC3)c2F)CCN1C
InChIInChI=1S/C20H31ClFN7O3/c1-12-11-29(8-7-28(12)2)17-15(22)16(24-19(21)25-17)26-27-18(30)14(10-23-20(31)32)9-13-5-3-4-6-13/h12-14,23H,3-11H2,1-2H3,(H,27,30)(H,31,32)(H,24,25,26)/t12-,14+/m0/s1
InChIKeyHZJKRZCVXWOJEN-GXTWGEPZSA-N
XLogP2.32
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The IUPAC name of [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87210275) is [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is C[C@H]1CN(c2nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC3CCCC3)c2F)CCN1C.
What is the InChIKey of [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The InChIKey is HZJKRZCVXWOJEN-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H31ClFN7O3/c1-12-11-29(8-7-28(12)2)17-15(22)16(24-19(21)25-17)26-27-18(30)14(10-23-20(31)32)9-13-5-3-4-6-13/h12-14,23H,3-11H2,1-2H3,(H,27,30)(H,31,32)(H,24,25,26)/t12-,14+/m0/s1.
What are the key properties of [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
[(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 471.97 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87210275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).