4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one

C31H32F2N4O4 — CID 171105963

IUPAC4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
SMILESCc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(NCC3CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C31H32F2N4O4/c1-17-26-25(29(39)41-27(17)22-12-21(38)11-19-7-3-8-23(33)24(19)22)28(34-14-18-5-2-6-18)36-30(35-26)40-16-31-9-4-10-37(31)15-20(32)13-31/h3,7-8,11-12,18,20,38H,2,4-6,9-10,13-16H2,1H3,(H,34,35,36)/t20-,31+/m1/s1
InChIKeyJKTFZUYUCBNZDQ-QJWGWKRISA-N
MW562.62 g/mol
LogP5.72
Rot. Bonds7

About 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one

4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105963) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
PubChem CID171105963
Molecular FormulaC31H32F2N4O4
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
SMILESCc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(NCC3CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C31H32F2N4O4/c1-17-26-25(29(39)41-27(17)22-12-21(38)11-19-7-3-8-23(33)24(19)22)28(34-14-18-5-2-6-18)36-30(35-26)40-16-31-9-4-10-37(31)15-20(32)13-31/h3,7-8,11-12,18,20,38H,2,4-6,9-10,13-16H2,1H3,(H,34,35,36)/t20-,31+/m1/s1
InChIKeyJKTFZUYUCBNZDQ-QJWGWKRISA-N
XLogP5.72
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one
CID 171105802
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-4-[(2-methoxy-2-methylpropyl)amino]-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106347
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
CID 171106255
4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105946
4-(4,4-difluoropiperidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106270
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(4-methyl-1,4-diazepan-1-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105912
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one
CID 171105972
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105747
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one
CID 171106425
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
CID 171105713
8-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-8-methyl-5-oxopyrano[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalene-1-carbonitrile
CID 171106115
4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106340

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171105963) is 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one is Cc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(NCC3CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.
What is the InChIKey of 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?
The InChIKey is JKTFZUYUCBNZDQ-QJWGWKRISA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-17-26-25(29(39)41-27(17)22-12-21(38)11-19-7-3-8-23(33)24(19)22)28(34-14-18-5-2-6-18)36-30(35-26)40-16-31-9-4-10-37(31)15-20(32)13-31/h3,7-8,11-12,18,20,38H,2,4-6,9-10,13-16H2,1H3,(H,34,35,36)/t20-,31+/m1/s1.
What are the key properties of 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one?
4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 562.62 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).