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

C15H20F5N7O2 — CID 137381204

IUPAC(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(C)/C(CNc1nc(O[C@@H](C)C(F)(F)F)nc(N2CCC(F)(F)C2)c1N)=N\O
InChIInChI=1S/C15H20F5N7O2/c1-7(21)9(26-28)5-23-11-10(22)12(27-4-3-14(16,17)6-27)25-13(24-11)29-8(2)15(18,19)20/h8,21,28H,3-6,22H2,1-2H3,(H,23,24,25)/b21-7+,26-9-/t8-/m0/s1
InChIKeyGZNILWSBRNNRCO-RXMFZLSDSA-N
MW425.36 g/mol
LogP2.52
Rot. Bonds7

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

(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine (PubChem CID 137381204) has the molecular formula C15H20F5N7O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
PubChem CID137381204
Molecular FormulaC15H20F5N7O2
Molecular Weight425.36 g/mol
Exact Mass425.16
IUPAC Name(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(C)/C(CNc1nc(O[C@@H](C)C(F)(F)F)nc(N2CCC(F)(F)C2)c1N)=N\O
InChIInChI=1S/C15H20F5N7O2/c1-7(21)9(26-28)5-23-11-10(22)12(27-4-3-14(16,17)6-27)25-13(24-11)29-8(2)15(18,19)20/h8,21,28H,3-6,22H2,1-2H3,(H,23,24,25)/b21-7+,26-9-/t8-/m0/s1
InChIKeyGZNILWSBRNNRCO-RXMFZLSDSA-N
XLogP2.52
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.52
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-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine (CID 137381204) is (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-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-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine is [H]/N=C(C)/C(CNc1nc(O[C@@H](C)C(F)(F)F)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-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The InChIKey is GZNILWSBRNNRCO-RXMFZLSDSA-N. The full InChI is InChI=1S/C15H20F5N7O2/c1-7(21)9(26-28)5-23-11-10(22)12(27-4-3-14(16,17)6-27)25-13(24-11)29-8(2)15(18,19)20/h8,21,28H,3-6,22H2,1-2H3,(H,23,24,25)/b21-7+,26-9-/t8-/m0/s1.
What are the key properties of (NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
(NZ)-N-[1-[[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine has a molecular weight of 425.36 g/mol, XLogP of 2.52, 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-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 137381204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).