(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol

C21H32N6O2 — CID 51049547

IUPAC(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C21H32N6O2/c1-13(2)17(11-28)24-21-25-19(18-20(26-21)27(12-23-18)14(3)4)22-10-15-6-8-16(29-5)9-7-15/h6-9,13-14,17,23,28H,10-12H2,1-5H3,(H2,22,24,25,26)/t17-/m0/s1
InChIKeyPJMIEHJABTZDGZ-KRWDZBQOSA-N
MW400.53 g/mol
LogP3.12
Rot. Bonds9

About (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 51049547) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID51049547
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C21H32N6O2/c1-13(2)17(11-28)24-21-25-19(18-20(26-21)27(12-23-18)14(3)4)22-10-15-6-8-16(29-5)9-7-15/h6-9,13-14,17,23,28H,10-12H2,1-5H3,(H2,22,24,25,26)/t17-/m0/s1
InChIKeyPJMIEHJABTZDGZ-KRWDZBQOSA-N
XLogP3.12
TPSA94.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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-butyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778439
6-(4-methoxybenzylamino) core C2-substituent, 16
CID 51049543
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
16-(Methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one
CID 162666784
(2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-methoxy-benzyl)-amine
CID 5247677
Myoseverin B
CID 9912689
9NR6JP5Jpe
CID 9916871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol (CID 51049547) is (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol is COc1ccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2NCN3C(C)C)cc1.
What is the InChIKey of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is PJMIEHJABTZDGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-13(2)17(11-28)24-21-25-19(18-20(26-21)27(12-23-18)14(3)4)22-10-15-6-8-16(29-5)9-7-15/h6-9,13-14,17,23,28H,10-12H2,1-5H3,(H2,22,24,25,26)/t17-/m0/s1.
What are the key properties of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 400.53 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 51049547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).