2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline

C28H36F4N6O2 — CID 167251624

IUPAC2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OCC45CCCN4CCC5)nc(N4CCNC[C@@H]4C)c3CO2)c1C(F)(F)F
InChIInChI=1S/C28H36F4N6O2/c1-16-11-19(33)24(29)22(23(16)28(30,31)32)21-12-20-18(14-39-21)25(38-10-7-34-13-17(38)2)36-26(35-20)40-15-27-5-3-8-37(27)9-4-6-27/h11,17,21,34H,3-10,12-15,33H2,1-2H3/t17-,21?/m0/s1
InChIKeyRLFSPXMNQBMJKS-PBVYKCSPSA-N
MW564.63 g/mol
LogP4.14
Rot. Bonds5

About 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline

2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 167251624) has the molecular formula C28H36F4N6O2 and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
PubChem CID167251624
Molecular FormulaC28H36F4N6O2
Molecular Weight564.63 g/mol
Exact Mass564.28
IUPAC Name2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OCC45CCCN4CCC5)nc(N4CCNC[C@@H]4C)c3CO2)c1C(F)(F)F
InChIInChI=1S/C28H36F4N6O2/c1-16-11-19(33)24(29)22(23(16)28(30,31)32)21-12-20-18(14-39-21)25(38-10-7-34-13-17(38)2)36-26(35-20)40-15-27-5-3-8-37(27)9-4-6-27/h11,17,21,34H,3-10,12-15,33H2,1-2H3/t17-,21?/m0/s1
InChIKeyRLFSPXMNQBMJKS-PBVYKCSPSA-N
XLogP4.14
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline 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 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (CID 167251624) is 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(C2Cc3nc(OCC45CCCN4CCC5)nc(N4CCNC[C@@H]4C)c3CO2)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is RLFSPXMNQBMJKS-PBVYKCSPSA-N. The full InChI is InChI=1S/C28H36F4N6O2/c1-16-11-19(33)24(29)22(23(16)28(30,31)32)21-12-20-18(14-39-21)25(38-10-7-34-13-17(38)2)36-26(35-20)40-15-27-5-3-8-37(27)9-4-6-27/h11,17,21,34H,3-10,12-15,33H2,1-2H3/t17-,21?/m0/s1.
What are the key properties of 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?
2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 564.63 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 167251624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).