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

C20H30N6O2 — CID 51049549

IUPAC(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C20H30N6O2/c1-5-15(11-27)23-20-24-18(17-19(25-20)26(12-22-17)13(2)3)21-10-14-6-8-16(28-4)9-7-14/h6-9,13,15,22,27H,5,10-12H2,1-4H3,(H2,21,23,24,25)/t15-/m1/s1
InChIKeyVPSJNCGDAUCGCU-OAHLLOKOSA-N
MW386.50 g/mol
LogP2.88
Rot. Bonds9

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

(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol (PubChem CID 51049549) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol
PubChem CID51049549
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C20H30N6O2/c1-5-15(11-27)23-20-24-18(17-19(25-20)26(12-22-17)13(2)3)21-10-14-6-8-16(28-4)9-7-14/h6-9,13,15,22,27H,5,10-12H2,1-4H3,(H2,21,23,24,25)/t15-/m1/s1
InChIKeyVPSJNCGDAUCGCU-OAHLLOKOSA-N
XLogP2.88
TPSA94.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]butan-1-ol?
The IUPAC name of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol (CID 51049549) is (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2)c2c(n1)N(C(C)C)CN2.
What is the InChIKey of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol?
The InChIKey is VPSJNCGDAUCGCU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-5-15(11-27)23-20-24-18(17-19(25-20)26(12-22-17)13(2)3)21-10-14-6-8-16(28-4)9-7-14/h6-9,13,15,22,27H,5,10-12H2,1-4H3,(H2,21,23,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol has a molecular weight of 386.50 g/mol, XLogP of 2.88, 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]butan-1-ol is sourced from PubChem (CID 51049549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).