(Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine

C17H28F2N8 — CID 129044714

IUPAC(Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine
SMILES[H]/N=C/c1c(NC/C(=C/N)N(C)N)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C17H28F2N8/c1-16(2,3)15-24-13(23-9-11(7-20)26(4)22)12(8-21)14(25-15)27-6-5-17(18,19)10-27/h7-8,21H,5-6,9-10,20,22H2,1-4H3,(H,23,24,25)/b11-7-,21-8+
InChIKeyWTZFGZGHMJAOEW-WAQANLESSA-N
MW382.46 g/mol
LogP1.63
Rot. Bonds6

About (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine

(Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine (PubChem CID 129044714) has the molecular formula C17H28F2N8 and a molecular weight of 382.46 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine
PubChem CID129044714
Molecular FormulaC17H28F2N8
Molecular Weight382.46 g/mol
Exact Mass382.24
IUPAC Name(Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine
SMILES[H]/N=C/c1c(NC/C(=C/N)N(C)N)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C17H28F2N8/c1-16(2,3)15-24-13(23-9-11(7-20)26(4)22)12(8-21)14(25-15)27-6-5-17(18,19)10-27/h7-8,21H,5-6,9-10,20,22H2,1-4H3,(H,23,24,25)/b11-7-,21-8+
InChIKeyWTZFGZGHMJAOEW-WAQANLESSA-N
XLogP1.63
TPSA120.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine (CID 129044714) is (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine is [H]/N=C/c1c(NC/C(=C/N)N(C)N)nc(C(C)(C)C)nc1N1CCC(F)(F)C1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine?
The InChIKey is WTZFGZGHMJAOEW-WAQANLESSA-N. The full InChI is InChI=1S/C17H28F2N8/c1-16(2,3)15-24-13(23-9-11(7-20)26(4)22)12(8-21)14(25-15)27-6-5-17(18,19)10-27/h7-8,21H,5-6,9-10,20,22H2,1-4H3,(H,23,24,25)/b11-7-,21-8+.
What are the key properties of (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine?
(Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine has a molecular weight of 382.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-N'-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoylpyrimidin-4-yl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 129044714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).