(3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C32H31F2N5O3 — CID 171099559

About (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 171099559) has the molecular formula C32H31F2N5O3 and a molecular weight of 571.63 g/mol. Its IUPAC name is (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 171099559
• Molecular Formula: C32H31F2N5O3
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: CC#Cc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC3CC3=CN(C)C)nc(N3CCC[C@@H](O)C3)c12
• InChI: InChI=1S/C32H31F2N5O3/c1-4-7-25-27-30(28(34)29(35-25)23-14-22(41)13-18-8-5-10-24(33)26(18)23)36-32(42-17-20-12-19(20)15-38(2)3)37-31(27)39-11-6-9-21(40)16-39/h5,8,10,13-15,20-21,40-41H,6,9,11-12,16-17H2,1-3H3/t20?,21-/m1/s1
• InChIKey: GROVDJUSLUYQTO-BPGUCPLFSA-N
• XLogP: 5.01
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 171099559) is (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

What is the SMILES notation for (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The canonical SMILES for (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is CC#Cc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC3CC3=CN(C)C)nc(N3CCC[C@@H](O)C3)c12.

What is the InChIKey of (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The InChIKey is GROVDJUSLUYQTO-BPGUCPLFSA-N. The full InChI is InChI=1S/C32H31F2N5O3/c1-4-7-25-27-30(28(34)29(35-25)23-14-22(41)13-18-8-5-10-24(33)26(18)23)36-32(42-17-20-12-19(20)15-38(2)3)37-31(27)39-11-6-9-21(40)16-39/h5,8,10,13-15,20-21,40-41H,6,9,11-12,16-17H2,1-3H3/t20?,21-/m1/s1.

What are the key properties of (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

(3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 571.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[[2-(dimethylaminomethylidene)cyclopropyl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 171099559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).