1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H36F4N6O3 — CID 167251193

IUPAC1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2COC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C30H36F4N6O3/c1-3-23(41)38-10-12-39(13-11-38)27-19-16-42-22(24-25(30(32,33)34)18(2)14-20(35)26(24)31)15-21(19)36-28(37-27)43-17-29-6-4-8-40(29)9-5-7-29/h3,14,22H,1,4-13,15-17,35H2,2H3
InChIKeyJWECHZQFYTWZHI-UHFFFAOYSA-N
MW604.65 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167251193) has the molecular formula C30H36F4N6O3 and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167251193
Molecular FormulaC30H36F4N6O3
Molecular Weight604.65 g/mol
Exact Mass604.28
IUPAC Name1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2COC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C30H36F4N6O3/c1-3-23(41)38-10-12-39(13-11-38)27-19-16-42-22(24-25(30(32,33)34)18(2)14-20(35)26(24)31)15-21(19)36-28(37-27)43-17-29-6-4-8-40(29)9-5-7-29/h3,14,22H,1,4-13,15-17,35H2,2H3
InChIKeyJWECHZQFYTWZHI-UHFFFAOYSA-N
XLogP4.18
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167251193) is 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2COC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1.
What is the InChIKey of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JWECHZQFYTWZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N6O3/c1-3-23(41)38-10-12-39(13-11-38)27-19-16-42-22(24-25(30(32,33)34)18(2)14-20(35)26(24)31)15-21(19)36-28(37-27)43-17-29-6-4-8-40(29)9-5-7-29/h3,14,22H,1,4-13,15-17,35H2,2H3.
What are the key properties of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 604.65 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167251193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).