4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C22H32N4O4 — CID 155100440

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H32N4O4/c1-14(13-28-2)25-22-24-12-19-20(26-22)18(15-3-5-16(27)6-4-15)11-23-21(19)30-17-7-9-29-10-8-17/h11-12,14-17,27H,3-10,13H2,1-2H3,(H,24,25,26)/t14-,15?,16?/m0/s1
InChIKeyBCWXOYOIEFLVLJ-FHERZECASA-N
MW416.52 g/mol
LogP3.05
Rot. Bonds7

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 155100440) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID155100440
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H32N4O4/c1-14(13-28-2)25-22-24-12-19-20(26-22)18(15-3-5-16(27)6-4-15)11-23-21(19)30-17-7-9-29-10-8-17/h11-12,14-17,27H,3-10,13H2,1-2H3,(H,24,25,26)/t14-,15?,16?/m0/s1
InChIKeyBCWXOYOIEFLVLJ-FHERZECASA-N
XLogP3.05
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 155100440) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is BCWXOYOIEFLVLJ-FHERZECASA-N. The full InChI is InChI=1S/C22H32N4O4/c1-14(13-28-2)25-22-24-12-19-20(26-22)18(15-3-5-16(27)6-4-15)11-23-21(19)30-17-7-9-29-10-8-17/h11-12,14-17,27H,3-10,13H2,1-2H3,(H,24,25,26)/t14-,15?,16?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 416.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 155100440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).