4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol

C29H36FN5O2 — CID 167292074

IUPAC4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
SMILESC[C@H]1CNCCN1c1nc(OC[C@@H]2C[C@H](F)CN2C)nc2c1CCC(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C29H36FN5O2/c1-18-15-31-9-10-35(18)28-25-8-7-20(26-14-23(36)11-19-5-3-4-6-24(19)26)12-27(25)32-29(33-28)37-17-22-13-21(30)16-34(22)2/h3-6,11,14,18,20-22,31,36H,7-10,12-13,15-17H2,1-2H3/t18-,20?,21-,22-/m0/s1
InChIKeyQXTPOJYYPKFVID-TTZRZWQXSA-N
MW505.64 g/mol
LogP3.83
Rot. Bonds5

About 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol

4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 167292074) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
PubChem CID167292074
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol
SMILESC[C@H]1CNCCN1c1nc(OC[C@@H]2C[C@H](F)CN2C)nc2c1CCC(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C29H36FN5O2/c1-18-15-31-9-10-35(18)28-25-8-7-20(26-14-23(36)11-19-5-3-4-6-24(19)26)12-27(25)32-29(33-28)37-17-22-13-21(30)16-34(22)2/h3-6,11,14,18,20-22,31,36H,7-10,12-13,15-17H2,1-2H3/t18-,20?,21-,22-/m0/s1
InChIKeyQXTPOJYYPKFVID-TTZRZWQXSA-N
XLogP3.83
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol (CID 167292074) is 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol is C[C@H]1CNCCN1c1nc(OC[C@@H]2C[C@H](F)CN2C)nc2c1CCC(c1cc(O)cc3ccccc13)C2.
What is the InChIKey of 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is QXTPOJYYPKFVID-TTZRZWQXSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-18-15-31-9-10-35(18)28-25-8-7-20(26-14-23(36)11-19-5-3-4-6-24(19)26)12-27(25)32-29(33-28)37-17-22-13-21(30)16-34(22)2/h3-6,11,14,18,20-22,31,36H,7-10,12-13,15-17H2,1-2H3/t18-,20?,21-,22-/m0/s1.
What are the key properties of 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol?
4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 505.64 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167292074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).