N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide

C19H29ClFN7O3 — CID 58000511

IUPACN-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1CN(C)CCN1c1nc(Cl)nc(NNC(=O)[C@H](CC2CCC2)CN(O)C=O)c1F
InChIInChI=1S/C19H29ClFN7O3/c1-12-9-26(2)6-7-28(12)17-15(21)16(22-19(20)23-17)24-25-18(30)14(10-27(31)11-29)8-13-4-3-5-13/h11-14,31H,3-10H2,1-2H3,(H,25,30)(H,22,23,24)/t12-,14-/m1/s1
InChIKeyLKOHUOUPRGTJBB-TZMCWYRMSA-N
MW457.94 g/mol
LogP1.51
Rot. Bonds9

About N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000511) has the molecular formula C19H29ClFN7O3 and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000511
Molecular FormulaC19H29ClFN7O3
Molecular Weight457.94 g/mol
Exact Mass457.20
IUPAC NameN-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1CN(C)CCN1c1nc(Cl)nc(NNC(=O)[C@H](CC2CCC2)CN(O)C=O)c1F
InChIInChI=1S/C19H29ClFN7O3/c1-12-9-26(2)6-7-28(12)17-15(21)16(22-19(20)23-17)24-25-18(30)14(10-27(31)11-29)8-13-4-3-5-13/h11-14,31H,3-10H2,1-2H3,(H,25,30)(H,22,23,24)/t12-,14-/m1/s1
InChIKeyLKOHUOUPRGTJBB-TZMCWYRMSA-N
XLogP1.51
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 51.51
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-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000511) is N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide is C[C@@H]1CN(C)CCN1c1nc(Cl)nc(NNC(=O)[C@H](CC2CCC2)CN(O)C=O)c1F.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is LKOHUOUPRGTJBB-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H29ClFN7O3/c1-12-9-26(2)6-7-28(12)17-15(21)16(22-19(20)23-17)24-25-18(30)14(10-27(31)11-29)8-13-4-3-5-13/h11-14,31H,3-10H2,1-2H3,(H,25,30)(H,22,23,24)/t12-,14-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 457.94 g/mol, XLogP of 1.51, 9 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-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclobutylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).