N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide

C23H23F3N6O4 — CID 171557094

IUPACN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ncc2ccccc2n1
InChIInChI=1S/C23H23F3N6O4/c1-22(2)35-18-14(30-17-10-27-9-16(32-17)23(24,25)26)11-34-15(19(18)36-22)8-29-21(33)20-28-7-12-5-3-4-6-13(12)31-20/h3-7,9-10,14-15,18-19H,8,11H2,1-2H3,(H,29,33)(H,30,32)/t14-,15+,18+,19-/m0/s1
InChIKeyCFYXRVXHCRLCPW-SFUIVIKGSA-N
MW504.47 g/mol
LogP2.57
Rot. Bonds5

About N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide

N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide (PubChem CID 171557094) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide
PubChem CID171557094
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC NameN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ncc2ccccc2n1
InChIInChI=1S/C23H23F3N6O4/c1-22(2)35-18-14(30-17-10-27-9-16(32-17)23(24,25)26)11-34-15(19(18)36-22)8-29-21(33)20-28-7-12-5-3-4-6-13(12)31-20/h3-7,9-10,14-15,18-19H,8,11H2,1-2H3,(H,29,33)(H,30,32)/t14-,15+,18+,19-/m0/s1
InChIKeyCFYXRVXHCRLCPW-SFUIVIKGSA-N
XLogP2.57
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide with MolForge

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Related Compounds

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CID 60107439
2-[(6aR)-2-[2-(difluoromethyl)benzimidazol-1-yl]-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(oxan-4-ylmethyl)acetamide
CID 68195069
2-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(oxan-4-ylmethyl)acetamide
CID 68195070
4-amino-N-[(4-methoxypyrrolidin-2-yl)methyl]-6-phenyl-8-(trifluoromethyl)quinazoline-2-carboxamide;4-amino-6-phenyl-N-(pyrazin-2-ylmethyl)-8-(trifluoromethyl)quinazoline-2-carboxamide
CID 144295864
2-[2-[2-(difluoromethyl)benzimidazol-1-yl]-8-(2-methoxyethyl)-6,7-dihydropteridin-5-yl]-N-(oxan-4-ylmethyl)acetamide
CID 144466933
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-2-phenylpyrimidine-5-carboxamide
CID 171556829
tert-butyl 2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 171556904
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide
CID 171556947
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557007
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide
CID 171557073
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557468
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-6-carboxamide
CID 171557729

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide?
The IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide (CID 171557094) is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide.
What is the SMILES notation for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide?
The canonical SMILES for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ncc2ccccc2n1.
What is the InChIKey of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide?
The InChIKey is CFYXRVXHCRLCPW-SFUIVIKGSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-22(2)35-18-14(30-17-10-27-9-16(32-17)23(24,25)26)11-34-15(19(18)36-22)8-29-21(33)20-28-7-12-5-3-4-6-13(12)31-20/h3-7,9-10,14-15,18-19H,8,11H2,1-2H3,(H,29,33)(H,30,32)/t14-,15+,18+,19-/m0/s1.
What are the key properties of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide?
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-2-carboxamide is sourced from PubChem (CID 171557094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).