N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

C26H28F3N5O3 — CID 58734210

IUPACN-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCOCCNc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H]2OC(C)(C)O[C@H]2C3)ncn1
InChIInChI=1S/C26H28F3N5O3/c1-25(2)36-20-11-15-5-4-6-18(17(15)12-21(20)37-25)33-23-13-19(31-14-32-23)16-7-8-22(26(27,28)29)34-24(16)30-9-10-35-3/h4-8,13-14,20-21H,9-12H2,1-3H3,(H,30,34)(H,31,32,33)/t20-,21+/m0/s1
InChIKeyMBUZFYZMZJDHBO-LEWJYISDSA-N
MW515.54 g/mol
LogP4.98
Rot. Bonds7

About N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 58734210) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
PubChem CID58734210
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCOCCNc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H]2OC(C)(C)O[C@H]2C3)ncn1
InChIInChI=1S/C26H28F3N5O3/c1-25(2)36-20-11-15-5-4-6-18(17(15)12-21(20)37-25)33-23-13-19(31-14-32-23)16-7-8-22(26(27,28)29)34-24(16)30-9-10-35-3/h4-8,13-14,20-21H,9-12H2,1-3H3,(H,30,34)(H,31,32,33)/t20-,21+/m0/s1
InChIKeyMBUZFYZMZJDHBO-LEWJYISDSA-N
XLogP4.98
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine 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 N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (CID 58734210) is N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is COCCNc1nc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H]2OC(C)(C)O[C@H]2C3)ncn1.
What is the InChIKey of N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is MBUZFYZMZJDHBO-LEWJYISDSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-25(2)36-20-11-15-5-4-6-18(17(15)12-21(20)37-25)33-23-13-19(31-14-32-23)16-7-8-22(26(27,28)29)34-24(16)30-9-10-35-3/h4-8,13-14,20-21H,9-12H2,1-3H3,(H,30,34)(H,31,32,33)/t20-,21+/m0/s1.
What are the key properties of N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 515.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 58734210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).