1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol

C22H34N6O3 — CID 51049543

IUPAC1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol
SMILESCOc1ccc(CNc2nc(N(CC(C)O)CC(C)O)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C22H34N6O3/c1-14(2)28-13-24-19-20(23-10-17-6-8-18(31-5)9-7-17)25-22(26-21(19)28)27(11-15(3)29)12-16(4)30/h6-9,14-16,24,29-30H,10-13H2,1-5H3,(H,23,25,26)
InChIKeyYJRBZYXFMLISOJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.26
Rot. Bonds10

About 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol

1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol (PubChem CID 51049543) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol
PubChem CID51049543
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol
SMILESCOc1ccc(CNc2nc(N(CC(C)O)CC(C)O)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C22H34N6O3/c1-14(2)28-13-24-19-20(23-10-17-6-8-18(31-5)9-7-17)25-22(26-21(19)28)27(11-15(3)29)12-16(4)30/h6-9,14-16,24,29-30H,10-13H2,1-5H3,(H,23,25,26)
InChIKeyYJRBZYXFMLISOJ-UHFFFAOYSA-N
XLogP2.26
TPSA106.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

13-(Methylamino)-23,24,25-Trioxa-17,18,19,21-Tetrazatetracyclo-Tricosa-1(3),2(10),4(11),12(14),13(18),16(19)-Hexan-15-One
CID 118704899
1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538932
1-{6-[(4-ethoxybenzyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538949
Cvt-313
CID 6918386
9-cyclopentyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778054
9-benzyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778318
9-butyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778439
6-(benzylamino)-9-[(4-methoxyphenyl)methyl]-9H-purine-2-carbonitrile
CID 24778442
6-(4-methoxybenzylamino) core C2-substituent, 75
CID 51049547
6-(4-methoxybenzylamino) core C2-substituent, 33
CID 51049549
6-(4-methoxybenzylamino) core C2-substituent, 36
CID 51049550
17-(Methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
CID 162650709

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol (CID 51049543) is 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol is COc1ccc(CNc2nc(N(CC(C)O)CC(C)O)nc3c2NCN3C(C)C)cc1.
What is the InChIKey of 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol?
The InChIKey is YJRBZYXFMLISOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-14(2)28-13-24-19-20(23-10-17-6-8-18(31-5)9-7-17)25-22(26-21(19)28)27(11-15(3)29)12-16(4)30/h6-9,14-16,24,29-30H,10-13H2,1-5H3,(H,23,25,26).
What are the key properties of 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol?
1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol has a molecular weight of 430.55 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxypropyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 51049543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).