(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine

C17H27F2N7O2 — CID 137380999

IUPAC(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(C)/C(CNc1nc(OCC(C)(C)C)nc(N2CCC(F)(F)C2)c1N)=N\O
InChIInChI=1S/C17H27F2N7O2/c1-10(20)11(25-27)7-22-13-12(21)14(26-6-5-17(18,19)8-26)24-15(23-13)28-9-16(2,3)4/h20,27H,5-9,21H2,1-4H3,(H,22,23,24)/b20-10+,25-11-
InChIKeyPGAOIOMXRJRWGB-XEJCLTMCSA-N
MW399.45 g/mol
LogP2.61
Rot. Bonds7

About (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine

(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine (PubChem CID 137380999) has the molecular formula C17H27F2N7O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
PubChem CID137380999
Molecular FormulaC17H27F2N7O2
Molecular Weight399.45 g/mol
Exact Mass399.22
IUPAC Name(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(C)/C(CNc1nc(OCC(C)(C)C)nc(N2CCC(F)(F)C2)c1N)=N\O
InChIInChI=1S/C17H27F2N7O2/c1-10(20)11(25-27)7-22-13-12(21)14(26-6-5-17(18,19)8-26)24-15(23-13)28-9-16(2,3)4/h20,27H,5-9,21H2,1-4H3,(H,22,23,24)/b20-10+,25-11-
InChIKeyPGAOIOMXRJRWGB-XEJCLTMCSA-N
XLogP2.61
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine (CID 137380999) is (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine is [H]/N=C(C)/C(CNc1nc(OCC(C)(C)C)nc(N2CCC(F)(F)C2)c1N)=N\O.
What is the InChIKey of (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The InChIKey is PGAOIOMXRJRWGB-XEJCLTMCSA-N. The full InChI is InChI=1S/C17H27F2N7O2/c1-10(20)11(25-27)7-22-13-12(21)14(26-6-5-17(18,19)8-26)24-15(23-13)28-9-16(2,3)4/h20,27H,5-9,21H2,1-4H3,(H,22,23,24)/b20-10+,25-11-.
What are the key properties of (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine has a molecular weight of 399.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 137380999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).