(2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol

C23H25N5O2 — CID 15667135

IUPAC(2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol
SMILESCCCOc1nc(N[C@H](CO)Cc2ccccc2)c2ncn(-c3ccccc3)c2n1
InChIInChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(15-29)14-17-9-5-3-6-10-17)20-22(27-23)28(16-24-20)19-11-7-4-8-12-19/h3-12,16,18,29H,2,13-15H2,1H3,(H,25,26,27)/t18-/m0/s1
InChIKeyNTRYVXHUXMWEIY-SFHVURJKSA-N
MW403.49 g/mol
LogP3.62
Rot. Bonds9

About (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol

(2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol (PubChem CID 15667135) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol
PubChem CID15667135
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol
SMILESCCCOc1nc(N[C@H](CO)Cc2ccccc2)c2ncn(-c3ccccc3)c2n1
InChIInChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(15-29)14-17-9-5-3-6-10-17)20-22(27-23)28(16-24-20)19-11-7-4-8-12-19/h3-12,16,18,29H,2,13-15H2,1H3,(H,25,26,27)/t18-/m0/s1
InChIKeyNTRYVXHUXMWEIY-SFHVURJKSA-N
XLogP3.62
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol?
The IUPAC name of (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol (CID 15667135) is (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol.
What is the SMILES notation for (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol?
The canonical SMILES for (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol is CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2ncn(-c3ccccc3)c2n1.
What is the InChIKey of (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol?
The InChIKey is NTRYVXHUXMWEIY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(15-29)14-17-9-5-3-6-10-17)20-22(27-23)28(16-24-20)19-11-7-4-8-12-19/h3-12,16,18,29H,2,13-15H2,1H3,(H,25,26,27)/t18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol?
(2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol has a molecular weight of 403.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol is sourced from PubChem (CID 15667135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).