N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide

C24H34ClFN8O4S — CID 87210172

IUPACN-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
SMILESCN(Cc1csc(N)n1)c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OC2CCCCO2)c1F
InChIInChI=1S/C24H34ClFN8O4S/c1-33(12-17-13-39-24(27)28-17)21-19(26)20(29-23(25)30-21)31-32-22(36)16(10-15-6-2-3-7-15)11-34(14-35)38-18-8-4-5-9-37-18/h13-16,18H,2-12H2,1H3,(H2,27,28)(H,32,36)(H,29,30,31)/t16-,18?/m0/s1
InChIKeyFZZJMDMEPHDZRJ-ATNAJCNCSA-N
MW585.11 g/mol
LogP3.50
Rot. Bonds13

About N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide

N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide (PubChem CID 87210172) has the molecular formula C24H34ClFN8O4S and a molecular weight of 585.11 g/mol. Its IUPAC name is N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
PubChem CID87210172
Molecular FormulaC24H34ClFN8O4S
Molecular Weight585.11 g/mol
Exact Mass584.21
IUPAC NameN-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
SMILESCN(Cc1csc(N)n1)c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OC2CCCCO2)c1F
InChIInChI=1S/C24H34ClFN8O4S/c1-33(12-17-13-39-24(27)28-17)21-19(26)20(29-23(25)30-21)31-32-22(36)16(10-15-6-2-3-7-15)11-34(14-35)38-18-8-4-5-9-37-18/h13-16,18H,2-12H2,1H3,(H2,27,28)(H,32,36)(H,29,30,31)/t16-,18?/m0/s1
InChIKeyFZZJMDMEPHDZRJ-ATNAJCNCSA-N
XLogP3.50
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
The IUPAC name of N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide (CID 87210172) is N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide.
What is the SMILES notation for N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
The canonical SMILES for N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide is CN(Cc1csc(N)n1)c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OC2CCCCO2)c1F.
What is the InChIKey of N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
The InChIKey is FZZJMDMEPHDZRJ-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H34ClFN8O4S/c1-33(12-17-13-39-24(27)28-17)21-19(26)20(29-23(25)30-21)31-32-22(36)16(10-15-6-2-3-7-15)11-34(14-35)38-18-8-4-5-9-37-18/h13-16,18H,2-12H2,1H3,(H2,27,28)(H,32,36)(H,29,30,31)/t16-,18?/m0/s1.
What are the key properties of N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide has a molecular weight of 585.11 g/mol, XLogP of 3.50, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide is sourced from PubChem (CID 87210172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).