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

C22H34N6O2 — CID 51049550

IUPAC(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)CC(C)C)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C22H34N6O2/c1-14(2)10-17(12-29)25-22-26-20(19-21(27-22)28(13-24-19)15(3)4)23-11-16-6-8-18(30-5)9-7-16/h6-9,14-15,17,24,29H,10-13H2,1-5H3,(H2,23,25,26,27)/t17-/m1/s1
InChIKeyRKHHKOMUVDCQRO-QGZVFWFLSA-N
MW414.55 g/mol
LogP3.51
Rot. Bonds10

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

(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol (PubChem CID 51049550) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol
PubChem CID51049550
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)CC(C)C)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C22H34N6O2/c1-14(2)10-17(12-29)25-22-26-20(19-21(27-22)28(13-24-19)15(3)4)23-11-16-6-8-18(30-5)9-7-16/h6-9,14-15,17,24,29H,10-13H2,1-5H3,(H2,23,25,26,27)/t17-/m1/s1
InChIKeyRKHHKOMUVDCQRO-QGZVFWFLSA-N
XLogP3.51
TPSA94.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.51
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]-4-methylpentan-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, 75
CID 51049547
6-(4-methoxybenzylamino) core C2-substituent, 33
CID 51049549
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]-4-methylpentan-1-ol?
The IUPAC name of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol (CID 51049550) is (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol is COc1ccc(CNc2nc(N[C@@H](CO)CC(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]-4-methylpentan-1-ol?
The InChIKey is RKHHKOMUVDCQRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-14(2)10-17(12-29)25-22-26-20(19-21(27-22)28(13-24-19)15(3)4)23-11-16-6-8-18(30-5)9-7-16/h6-9,14-15,17,24,29H,10-13H2,1-5H3,(H2,23,25,26,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol?
(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-4-methylpentan-1-ol has a molecular weight of 414.55 g/mol, XLogP of 3.51, 10 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]-4-methylpentan-1-ol is sourced from PubChem (CID 51049550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).