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

C34H48Cl2F2N12O6 — CID 87640621

IUPAC[(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESO=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC2)c1F.O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC2)c1F
InChIInChI=1S/2C17H24ClFN6O3/c2*18-16-21-13(12(19)14(22-16)25-6-3-7-25)23-24-15(26)11(9-20-17(27)28)8-10-4-1-2-5-10/h2*10-11,20H,1-9H2,(H,24,26)(H,27,28)(H,21,22,23)/t2*11-/m11/s1
InChIKeyGWETTYZECRBJQV-BSGLVDAKSA-N
MW829.74 g/mol
LogP4.77
Rot. Bonds16

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

[(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87640621) has the molecular formula C34H48Cl2F2N12O6 and a molecular weight of 829.74 g/mol. Its IUPAC name is [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
PubChem CID87640621
Molecular FormulaC34H48Cl2F2N12O6
Molecular Weight829.74 g/mol
Exact Mass828.32
IUPAC Name[(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESO=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC2)c1F.O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC2)c1F
InChIInChI=1S/2C17H24ClFN6O3/c2*18-16-21-13(12(19)14(22-16)25-6-3-7-25)23-24-15(26)11(9-20-17(27)28)8-10-4-1-2-5-10/h2*10-11,20H,1-9H2,(H,24,26)(H,27,28)(H,21,22,23)/t2*11-/m11/s1
InChIKeyGWETTYZECRBJQV-BSGLVDAKSA-N
XLogP4.77
TPSA238.96 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.74
LogP ≤ 54.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The IUPAC name of [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87640621) is [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC2)c1F.O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC2)c1F.
What is the InChIKey of [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The InChIKey is GWETTYZECRBJQV-BSGLVDAKSA-N. The full InChI is InChI=1S/2C17H24ClFN6O3/c2*18-16-21-13(12(19)14(22-16)25-6-3-7-25)23-24-15(26)11(9-20-17(27)28)8-10-4-1-2-5-10/h2*10-11,20H,1-9H2,(H,24,26)(H,27,28)(H,21,22,23)/t2*11-/m11/s1.
What are the key properties of [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
[(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 829.74 g/mol, XLogP of 4.77, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[6-(azetidin-1-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87640621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).