N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C23H32FN7O3 — CID 58000589

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N(C)CCc2ccncc2)n1
InChIInChI=1S/C23H32FN7O3/c1-16-26-21(20(24)22(27-16)30(2)12-9-17-7-10-25-11-8-17)28-29-23(33)19(14-31(34)15-32)13-18-5-3-4-6-18/h7-8,10-11,15,18-19,34H,3-6,9,12-14H2,1-2H3,(H,29,33)(H,26,27,28)/t19-/m1/s1
InChIKeyXLROFQCALKKCMI-LJQANCHMSA-N
MW473.55 g/mol
LogP2.49
Rot. Bonds12

About N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000589) has the molecular formula C23H32FN7O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000589
Molecular FormulaC23H32FN7O3
Molecular Weight473.55 g/mol
Exact Mass473.26
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N(C)CCc2ccncc2)n1
InChIInChI=1S/C23H32FN7O3/c1-16-26-21(20(24)22(27-16)30(2)12-9-17-7-10-25-11-8-17)28-29-23(33)19(14-31(34)15-32)13-18-5-3-4-6-18/h7-8,10-11,15,18-19,34H,3-6,9,12-14H2,1-2H3,(H,29,33)(H,26,27,28)/t19-/m1/s1
InChIKeyXLROFQCALKKCMI-LJQANCHMSA-N
XLogP2.49
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.49
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-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 58000589) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N(C)CCc2ccncc2)n1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is XLROFQCALKKCMI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32FN7O3/c1-16-26-21(20(24)22(27-16)30(2)12-9-17-7-10-25-11-8-17)28-29-23(33)19(14-31(34)15-32)13-18-5-3-4-6-18/h7-8,10-11,15,18-19,34H,3-6,9,12-14H2,1-2H3,(H,29,33)(H,26,27,28)/t19-/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 473.55 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).