N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

C16H25FN6O3 — CID 10316944

IUPACN-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(F)c(NC2CC2)n1
InChIInChI=1S/C16H25FN6O3/c1-2-3-4-5-11(9-23(26)10-24)15(25)21-22-16-18-8-13(17)14(20-16)19-12-6-7-12/h8,10-12,26H,2-7,9H2,1H3,(H,21,25)(H2,18,19,20,22)
InChIKeyMVKJQIWDQGSVCH-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.68
Rot. Bonds12

About N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 10316944) has the molecular formula C16H25FN6O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID10316944
Molecular FormulaC16H25FN6O3
Molecular Weight368.41 g/mol
Exact Mass368.20
IUPAC NameN-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(F)c(NC2CC2)n1
InChIInChI=1S/C16H25FN6O3/c1-2-3-4-5-11(9-23(26)10-24)15(25)21-22-16-18-8-13(17)14(20-16)19-12-6-7-12/h8,10-12,26H,2-7,9H2,1H3,(H,21,25)(H2,18,19,20,22)
InChIKeyMVKJQIWDQGSVCH-UHFFFAOYSA-N
XLogP1.68
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 10316944) is N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCCC(CN(O)C=O)C(=O)NNc1ncc(F)c(NC2CC2)n1.
What is the InChIKey of N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is MVKJQIWDQGSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN6O3/c1-2-3-4-5-11(9-23(26)10-24)15(25)21-22-16-18-8-13(17)14(20-16)19-12-6-7-12/h8,10-12,26H,2-7,9H2,1H3,(H,21,25)(H2,18,19,20,22).
What are the key properties of N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 368.41 g/mol, XLogP of 1.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 10316944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).