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

C44H72F2N14O6 — CID 87453748

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)[C@@H]2C)n1.Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)[C@@H]2C)n1
InChIInChI=1S/2C22H36FN7O3/c2*1-14-15(2)30(10-9-28(14)4)21-19(23)20(24-16(3)25-21)26-27-22(32)18(12-29(33)13-31)11-17-7-5-6-8-17/h2*13-15,17-18,33H,5-12H2,1-4H3,(H,27,32)(H,24,25,26)/t2*14-,15-,18+/m00/s1
InChIKeyQGIRFUFSJVUKKP-MLGWWAEGSA-N
MW931.15 g/mol
LogP3.88
Rot. Bonds18

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

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87453748) has the molecular formula C44H72F2N14O6 and a molecular weight of 931.15 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID87453748
Molecular FormulaC44H72F2N14O6
Molecular Weight931.15 g/mol
Exact Mass930.57
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)[C@@H]2C)n1.Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)[C@@H]2C)n1
InChIInChI=1S/2C22H36FN7O3/c2*1-14-15(2)30(10-9-28(14)4)21-19(23)20(24-16(3)25-21)26-27-22(32)18(12-29(33)13-31)11-17-7-5-6-8-17/h2*13-15,17-18,33H,5-12H2,1-4H3,(H,27,32)(H,24,25,26)/t2*14-,15-,18+/m00/s1
InChIKeyQGIRFUFSJVUKKP-MLGWWAEGSA-N
XLogP3.88
TPSA227.86 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.15
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87453748) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]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-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)[C@@H]2C)n1.Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)[C@@H]2C)n1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is QGIRFUFSJVUKKP-MLGWWAEGSA-N. The full InChI is InChI=1S/2C22H36FN7O3/c2*1-14-15(2)30(10-9-28(14)4)21-19(23)20(24-16(3)25-21)26-27-22(32)18(12-29(33)13-31)11-17-7-5-6-8-17/h2*13-15,17-18,33H,5-12H2,1-4H3,(H,27,32)(H,24,25,26)/t2*14-,15-,18+/m00/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 931.15 g/mol, XLogP of 3.88, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87453748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).