N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C21H33ClFN7O3 — CID 87210170

IUPACN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCN1CCN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)CC1(C)C
InChIInChI=1S/C21H33ClFN7O3/c1-21(2)12-29(9-8-28(21)3)18-16(23)17(24-20(22)25-18)26-27-19(32)15(11-30(33)13-31)10-14-6-4-5-7-14/h13-15,33H,4-12H2,1-3H3,(H,27,32)(H,24,25,26)/t15-/m0/s1
InChIKeyJBXHYGNYTOBYKR-HNNXBMFYSA-N
MW485.99 g/mol
LogP2.29
Rot. Bonds9

About N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210170) has the molecular formula C21H33ClFN7O3 and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210170
Molecular FormulaC21H33ClFN7O3
Molecular Weight485.99 g/mol
Exact Mass485.23
IUPAC NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCN1CCN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)CC1(C)C
InChIInChI=1S/C21H33ClFN7O3/c1-21(2)12-29(9-8-28(21)3)18-16(23)17(24-20(22)25-18)26-27-19(32)15(11-30(33)13-31)10-14-6-4-5-7-14/h13-15,33H,4-12H2,1-3H3,(H,27,32)(H,24,25,26)/t15-/m0/s1
InChIKeyJBXHYGNYTOBYKR-HNNXBMFYSA-N
XLogP2.29
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 52.29
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-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 87210170) is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-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-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CN1CCN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)CC1(C)C.
What is the InChIKey of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is JBXHYGNYTOBYKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H33ClFN7O3/c1-21(2)12-29(9-8-28(21)3)18-16(23)17(24-20(22)25-18)26-27-19(32)15(11-30(33)13-31)10-14-6-4-5-7-14/h13-15,33H,4-12H2,1-3H3,(H,27,32)(H,24,25,26)/t15-/m0/s1.
What are the key properties of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 485.99 g/mol, XLogP of 2.29, 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-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).