3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol

C28H36N6O2 — CID 90038016

IUPAC3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncc(CN4CCN(C5CCCCC5)CC4)cc3n2)c1
InChIInChI=1S/C28H36N6O2/c35-24-8-4-5-22(18-24)27-30-25-17-21(19-29-26(25)28(31-27)34-13-15-36-16-14-34)20-32-9-11-33(12-10-32)23-6-2-1-3-7-23/h4-5,8,17-19,23,35H,1-3,6-7,9-16,20H2
InChIKeyGZTJJZKRDPQLDP-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.68
Rot. Bonds5

About 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol

3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 90038016) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
PubChem CID90038016
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncc(CN4CCN(C5CCCCC5)CC4)cc3n2)c1
InChIInChI=1S/C28H36N6O2/c35-24-8-4-5-22(18-24)27-30-25-17-21(19-29-26(25)28(31-27)34-13-15-36-16-14-34)20-32-9-11-33(12-10-32)23-6-2-1-3-7-23/h4-5,8,17-19,23,35H,1-3,6-7,9-16,20H2
InChIKeyGZTJJZKRDPQLDP-UHFFFAOYSA-N
XLogP3.68
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol (CID 90038016) is 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3ncc(CN4CCN(C5CCCCC5)CC4)cc3n2)c1.
What is the InChIKey of 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is GZTJJZKRDPQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c35-24-8-4-5-22(18-24)27-30-25-17-21(19-29-26(25)28(31-27)34-13-15-36-16-14-34)20-32-9-11-33(12-10-32)23-6-2-1-3-7-23/h4-5,8,17-19,23,35H,1-3,6-7,9-16,20H2.
What are the key properties of 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 488.64 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-cyclohexylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 90038016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).