N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C21H36FN7O3 — CID 91032015

IUPACN-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCCc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N(C)CCN(C)C)n1
InChIInChI=1S/C21H36FN7O3/c1-5-17-23-19(18(22)20(24-17)28(4)11-10-27(2)3)25-26-21(31)16(13-29(32)14-30)12-15-8-6-7-9-15/h14-16,32H,5-13H2,1-4H3,(H,26,31)(H,23,24,25)
InChIKeyBMPDMGLEXUHJJA-UHFFFAOYSA-N
MW453.56 g/mol
LogP1.66
Rot. Bonds13

About N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 91032015) has the molecular formula C21H36FN7O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID91032015
Molecular FormulaC21H36FN7O3
Molecular Weight453.56 g/mol
Exact Mass453.29
IUPAC NameN-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCCc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N(C)CCN(C)C)n1
InChIInChI=1S/C21H36FN7O3/c1-5-17-23-19(18(22)20(24-17)28(4)11-10-27(2)3)25-26-21(31)16(13-29(32)14-30)12-15-8-6-7-9-15/h14-16,32H,5-13H2,1-4H3,(H,26,31)(H,23,24,25)
InChIKeyBMPDMGLEXUHJJA-UHFFFAOYSA-N
XLogP1.66
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.66
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-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 91032015) is N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is CCc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N(C)CCN(C)C)n1.
What is the InChIKey of N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is BMPDMGLEXUHJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN7O3/c1-5-17-23-19(18(22)20(24-17)28(4)11-10-27(2)3)25-26-21(31)16(13-29(32)14-30)12-15-8-6-7-9-15/h14-16,32H,5-13H2,1-4H3,(H,26,31)(H,23,24,25).
What are the key properties of N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 453.56 g/mol, XLogP of 1.66, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylmethyl)-3-[2-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 91032015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).