4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C29H34F2N4O3 — CID 169126335

IUPAC4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N(C)C)c4CO3)c12
InChIInChI=1S/C29H34F2N4O3/c1-4-20-23(31)7-6-17-10-19(36)11-21(26(17)20)25-12-24-22(15-37-25)27(34(2)3)33-28(32-24)38-16-29-8-5-9-35(29)14-18(30)13-29/h6-7,10-11,18,25,36H,4-5,8-9,12-16H2,1-3H3/t18-,25?,29+/m1/s1
InChIKeyUHGLEZBRVDXCFV-JMJZGDGVSA-N
MW524.61 g/mol
LogP4.87
Rot. Bonds6

About 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 169126335) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID169126335
Molecular FormulaC29H34F2N4O3
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N(C)C)c4CO3)c12
InChIInChI=1S/C29H34F2N4O3/c1-4-20-23(31)7-6-17-10-19(36)11-21(26(17)20)25-12-24-22(15-37-25)27(34(2)3)33-28(32-24)38-16-29-8-5-9-35(29)14-18(30)13-29/h6-7,10-11,18,25,36H,4-5,8-9,12-16H2,1-3H3/t18-,25?,29+/m1/s1
InChIKeyUHGLEZBRVDXCFV-JMJZGDGVSA-N
XLogP4.87
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol 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 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 169126335) is 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N(C)C)c4CO3)c12.
What is the InChIKey of 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is UHGLEZBRVDXCFV-JMJZGDGVSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-4-20-23(31)7-6-17-10-19(36)11-21(26(17)20)25-12-24-22(15-37-25)27(34(2)3)33-28(32-24)38-16-29-8-5-9-35(29)14-18(30)13-29/h6-7,10-11,18,25,36H,4-5,8-9,12-16H2,1-3H3/t18-,25?,29+/m1/s1.
What are the key properties of 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 524.61 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169126335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).