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

C17H25F2N7O — CID 137179000

IUPAC(NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])\C(C)=N/O
InChIInChI=1S/C17H25F2N7O/c1-10(25-27)12(21)8-22-13-11(7-20)14(24-15(23-13)16(2,3)4)26-6-5-17(18,19)9-26/h7,20-21,27H,5-6,8-9H2,1-4H3,(H,22,23,24)/b20-7+,21-12-,25-10-
InChIKeyYKNGMXHKFLEVNH-PNUKQBLYSA-N
MW381.43 g/mol
LogP2.90
Rot. Bonds6

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

(NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine (PubChem CID 137179000) has the molecular formula C17H25F2N7O and a molecular weight of 381.43 g/mol. Its IUPAC name is (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
PubChem CID137179000
Molecular FormulaC17H25F2N7O
Molecular Weight381.43 g/mol
Exact Mass381.21
IUPAC Name(NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])\C(C)=N/O
InChIInChI=1S/C17H25F2N7O/c1-10(25-27)12(21)8-22-13-11(7-20)14(24-15(23-13)16(2,3)4)26-6-5-17(18,19)9-26/h7,20-21,27H,5-6,8-9H2,1-4H3,(H,22,23,24)/b20-7+,21-12-,25-10-
InChIKeyYKNGMXHKFLEVNH-PNUKQBLYSA-N
XLogP2.90
TPSA121.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine (CID 137179000) is (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine is [H]/N=C(CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1/C=N/[H])\C(C)=N/O.
What is the InChIKey of (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
The InChIKey is YKNGMXHKFLEVNH-PNUKQBLYSA-N. The full InChI is InChI=1S/C17H25F2N7O/c1-10(25-27)12(21)8-22-13-11(7-20)14(24-15(23-13)16(2,3)4)26-6-5-17(18,19)9-26/h7,20-21,27H,5-6,8-9H2,1-4H3,(H,22,23,24)/b20-7+,21-12-,25-10-.
What are the key properties of (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine?
(NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine has a molecular weight of 381.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[4-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]amino]-3-iminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 137179000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).