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

C21H27ClFN7O3 — CID 58000606

IUPACN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCN(Cc1ccncc1)c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C21H27ClFN7O3/c1-29(11-15-6-8-24-9-7-15)19-17(23)18(25-21(22)26-19)27-28-20(32)16(12-30(33)13-31)10-14-4-2-3-5-14/h6-9,13-14,16,33H,2-5,10-12H2,1H3,(H,28,32)(H,25,26,27)/t16-/m1/s1
InChIKeyLXZMPIVSVNIULW-MRXNPFEDSA-N
MW479.94 g/mol
LogP2.79
Rot. Bonds11

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

N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000606) has the molecular formula C21H27ClFN7O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000606
Molecular FormulaC21H27ClFN7O3
Molecular Weight479.94 g/mol
Exact Mass479.18
IUPAC NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCN(Cc1ccncc1)c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C21H27ClFN7O3/c1-29(11-15-6-8-24-9-7-15)19-17(23)18(25-21(22)26-19)27-28-20(32)16(12-30(33)13-31)10-14-4-2-3-5-14/h6-9,13-14,16,33H,2-5,10-12H2,1H3,(H,28,32)(H,25,26,27)/t16-/m1/s1
InChIKeyLXZMPIVSVNIULW-MRXNPFEDSA-N
XLogP2.79
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.79
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)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000606) is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CN(Cc1ccncc1)c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is LXZMPIVSVNIULW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27ClFN7O3/c1-29(11-15-6-8-24-9-7-15)19-17(23)18(25-21(22)26-19)27-28-20(32)16(12-30(33)13-31)10-14-4-2-3-5-14/h6-9,13-14,16,33H,2-5,10-12H2,1H3,(H,28,32)(H,25,26,27)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 479.94 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[methyl(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).