4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C27H29FN6O2 — CID 166636465

IUPAC4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCN1CCC[C@H]1COc1nc(N2CCNCC2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C27H29FN6O2/c1-33-10-4-6-18(33)16-36-27-31-25-22(26(32-27)34-11-8-29-9-12-34)15-30-24(23(25)28)21-14-19(35)13-17-5-2-3-7-20(17)21/h2-3,5,7,13-15,18,29,35H,4,6,8-12,16H2,1H3/t18-/m0/s1
InChIKeyCAUBBKORANNIKG-SFHVURJKSA-N
MW488.57 g/mol
LogP3.57
Rot. Bonds5

About 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166636465) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID166636465
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCN1CCC[C@H]1COc1nc(N2CCNCC2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C27H29FN6O2/c1-33-10-4-6-18(33)16-36-27-31-25-22(26(32-27)34-11-8-29-9-12-34)15-30-24(23(25)28)21-14-19(35)13-17-5-2-3-7-20(17)21/h2-3,5,7,13-15,18,29,35H,4,6,8-12,16H2,1H3/t18-/m0/s1
InChIKeyCAUBBKORANNIKG-SFHVURJKSA-N
XLogP3.57
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166636465) is 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CCNCC2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is CAUBBKORANNIKG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-33-10-4-6-18(33)16-36-27-31-25-22(26(32-27)34-11-8-29-9-12-34)15-30-24(23(25)28)21-14-19(35)13-17-5-2-3-7-20(17)21/h2-3,5,7,13-15,18,29,35H,4,6,8-12,16H2,1H3/t18-/m0/s1.
What are the key properties of 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 488.57 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166636465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).