4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C61H76F3N11O5 — CID 158474192

IUPAC4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(C)N1CCC[C@H]1COc1nc2c(c(N3CCCCC3)n1)CCN(c1cc(O)cc3ccccc13)C2.CC(C)N1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C31H37F3N6O3.C30H39N5O2/c1-20(2)40-10-5-7-22(40)19-43-30-35-26-18-39(27-17-23(41)16-21-6-3-4-8-24(21)27)11-9-25(26)28(36-30)37-12-14-38(15-13-37)29(42)31(32,33)34;1-21(2)35-15-8-10-23(35)20-37-30-31-27-19-34(28-18-24(36)17-22-9-4-5-11-25(22)28)16-12-26(27)29(32-30)33-13-6-3-7-14-33/h3-4,6,8,16-17,20,22,41H,5,7,9-15,18-19H2,1-2H3;4-5,9,11,17-18,21,23,36H,3,6-8,10,12-16,19-20H2,1-2H3/t22-;23-/m00/s1
InChIKeyHGSPZXDSPQSPRM-WHJRGYMCSA-N
MW1100.34 g/mol
LogP9.50
Rot. Bonds12

About 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 158474192) has the molecular formula C61H76F3N11O5 and a molecular weight of 1100.34 g/mol. Its IUPAC name is 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID158474192
Molecular FormulaC61H76F3N11O5
Molecular Weight1100.34 g/mol
Exact Mass1099.60
IUPAC Name4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(C)N1CCC[C@H]1COc1nc2c(c(N3CCCCC3)n1)CCN(c1cc(O)cc3ccccc13)C2.CC(C)N1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C31H37F3N6O3.C30H39N5O2/c1-20(2)40-10-5-7-22(40)19-43-30-35-26-18-39(27-17-23(41)16-21-6-3-4-8-24(21)27)11-9-25(26)28(36-30)37-12-14-38(15-13-37)29(42)31(32,33)34;1-21(2)35-15-8-10-23(35)20-37-30-31-27-19-34(28-18-24(36)17-22-9-4-5-11-25(22)28)16-12-26(27)29(32-30)33-13-6-3-7-14-33/h3-4,6,8,16-17,20,22,41H,5,7,9-15,18-19H2,1-2H3;4-5,9,11,17-18,21,23,36H,3,6-8,10,12-16,19-20H2,1-2H3/t22-;23-/m00/s1
InChIKeyHGSPZXDSPQSPRM-WHJRGYMCSA-N
XLogP9.50
TPSA150.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.34
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 158474192) is 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(C)N1CCC[C@H]1COc1nc2c(c(N3CCCCC3)n1)CCN(c1cc(O)cc3ccccc13)C2.CC(C)N1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2.
What is the InChIKey of 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is HGSPZXDSPQSPRM-WHJRGYMCSA-N. The full InChI is InChI=1S/C31H37F3N6O3.C30H39N5O2/c1-20(2)40-10-5-7-22(40)19-43-30-35-26-18-39(27-17-23(41)16-21-6-3-4-8-24(21)27)11-9-25(26)28(36-30)37-12-14-38(15-13-37)29(42)31(32,33)34;1-21(2)35-15-8-10-23(35)20-37-30-31-27-19-34(28-18-24(36)17-22-9-4-5-11-25(22)28)16-12-26(27)29(32-30)33-13-6-3-7-14-33/h3-4,6,8,16-17,20,22,41H,5,7,9-15,18-19H2,1-2H3;4-5,9,11,17-18,21,23,36H,3,6-8,10,12-16,19-20H2,1-2H3/t22-;23-/m00/s1.
What are the key properties of 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 1100.34 g/mol, XLogP of 9.50, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-piperidin-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158474192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).