4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C25H39N5O3 — CID 137419907

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(O[C@@H]3CCN(C)C(C)(C)C3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H39N5O3/c1-16(15-32-5)28-24-27-14-21-22(29-24)20(17-6-8-18(31)9-7-17)13-26-23(21)33-19-10-11-30(4)25(2,3)12-19/h13-14,16-19,31H,6-12,15H2,1-5H3,(H,27,28,29)/t16-,17?,18?,19+/m0/s1
InChIKeyMJXTUCVYZHNBEG-MKCYZYCBSA-N
MW457.62 g/mol
LogP3.74
Rot. Bonds7

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 137419907) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID137419907
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(O[C@@H]3CCN(C)C(C)(C)C3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H39N5O3/c1-16(15-32-5)28-24-27-14-21-22(29-24)20(17-6-8-18(31)9-7-17)13-26-23(21)33-19-10-11-30(4)25(2,3)12-19/h13-14,16-19,31H,6-12,15H2,1-5H3,(H,27,28,29)/t16-,17?,18?,19+/m0/s1
InChIKeyMJXTUCVYZHNBEG-MKCYZYCBSA-N
XLogP3.74
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 137419907) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(O[C@@H]3CCN(C)C(C)(C)C3)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is MJXTUCVYZHNBEG-MKCYZYCBSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-16(15-32-5)28-24-27-14-21-22(29-24)20(17-6-8-18(31)9-7-17)13-26-23(21)33-19-10-11-30(4)25(2,3)12-19/h13-14,16-19,31H,6-12,15H2,1-5H3,(H,27,28,29)/t16-,17?,18?,19+/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 457.62 g/mol, XLogP of 3.74, 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-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 137419907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).