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

C22H34N4O3 — CID 155120191

IUPAC4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCC[C@H](C)Nc1ncc2c(OCCCCCO)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H34N4O3/c1-3-15(2)25-22-24-14-19-20(26-22)18(16-7-9-17(28)10-8-16)13-23-21(19)29-12-6-4-5-11-27/h13-17,27-28H,3-12H2,1-2H3,(H,24,25,26)/t15-,16?,17?/m0/s1
InChIKeyLYYUDXLUVPQCLT-GTPINHCMSA-N
MW402.54 g/mol
LogP3.80
Rot. Bonds10

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

4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 155120191) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID155120191
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCC[C@H](C)Nc1ncc2c(OCCCCCO)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H34N4O3/c1-3-15(2)25-22-24-14-19-20(26-22)18(16-7-9-17(28)10-8-16)13-23-21(19)29-12-6-4-5-11-27/h13-17,27-28H,3-12H2,1-2H3,(H,24,25,26)/t15-,16?,17?/m0/s1
InChIKeyLYYUDXLUVPQCLT-GTPINHCMSA-N
XLogP3.80
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 155120191) is 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is CC[C@H](C)Nc1ncc2c(OCCCCCO)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is LYYUDXLUVPQCLT-GTPINHCMSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-15(2)25-22-24-14-19-20(26-22)18(16-7-9-17(28)10-8-16)13-23-21(19)29-12-6-4-5-11-27/h13-17,27-28H,3-12H2,1-2H3,(H,24,25,26)/t15-,16?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 402.54 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 155120191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).