1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol

C27H33N7O3 — CID 142788983

IUPAC1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCOc1cncc(Nc2ncc(C(O)C(C)(C)C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C27H33N7O3/c1-16-31-22(23-26(32-16)34(15-30-23)21-8-6-7-9-37-21)20-10-17(24(35)27(2,3)4)12-29-25(20)33-18-11-19(36-5)14-28-13-18/h10-15,21,24,35H,6-9H2,1-5H3,(H,29,33)
InChIKeyBYSBHOKZYPBVJA-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.12
Rot. Bonds6

About 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol

1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol (PubChem CID 142788983) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol
PubChem CID142788983
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCOc1cncc(Nc2ncc(C(O)C(C)(C)C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C27H33N7O3/c1-16-31-22(23-26(32-16)34(15-30-23)21-8-6-7-9-37-21)20-10-17(24(35)27(2,3)4)12-29-25(20)33-18-11-19(36-5)14-28-13-18/h10-15,21,24,35H,6-9H2,1-5H3,(H,29,33)
InChIKeyBYSBHOKZYPBVJA-UHFFFAOYSA-N
XLogP5.12
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
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AZ191
CID 72716071
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336101
Tyk2-IN-14
CID 138560421
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162651768
(7R,11S)-8-ethyl-3-methoxy-7,11-dimethylspiro[17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaene-15,4'-oxane]-9-one
CID 168293167
2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-(2-phenylethoxy)-1H-imidazo[4,5-b]pyridine
CID 10172593
Lck Inhibitor II
CID 16066841
3-(9-(1-((6-methoxypyridin-3-yl)methyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25073385
2-(7-(2-Methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)-8-(piperidin-4-yloxy)quinoline
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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol (CID 142788983) is 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol is COc1cncc(Nc2ncc(C(O)C(C)(C)C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol?
The InChIKey is BYSBHOKZYPBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-16-31-22(23-26(32-16)34(15-30-23)21-8-6-7-9-37-21)20-10-17(24(35)27(2,3)4)12-29-25(20)33-18-11-19(36-5)14-28-13-18/h10-15,21,24,35H,6-9H2,1-5H3,(H,29,33).
What are the key properties of 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol?
1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol has a molecular weight of 503.61 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 142788983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).