(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine

C34H40FN11O2 — CID 159577404

IUPAC(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(F)nc21.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(=O)O
InChIInChI=1S/C19H24N6O2.C15H16FN5/c1-4-14(18(26)27)22-19-23-16(20-10-13-8-6-5-7-9-13)15-17(24-19)25(11-21-15)12(2)3;1-10(2)21-9-18-12-13(19-15(16)20-14(12)21)17-8-11-6-4-3-5-7-11/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27)(H2,20,22,23,24);3-7,9-10H,8H2,1-2H3,(H,17,19,20)/t14-;/m1./s1
InChIKeyMIOSKARXPJYWCI-PFEQFJNWSA-N
MW653.77 g/mol
LogP6.45
Rot. Bonds12

About (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine

(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine (PubChem CID 159577404) has the molecular formula C34H40FN11O2 and a molecular weight of 653.77 g/mol. Its IUPAC name is (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine
PubChem CID159577404
Molecular FormulaC34H40FN11O2
Molecular Weight653.77 g/mol
Exact Mass653.34
IUPAC Name(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(F)nc21.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(=O)O
InChIInChI=1S/C19H24N6O2.C15H16FN5/c1-4-14(18(26)27)22-19-23-16(20-10-13-8-6-5-7-9-13)15-17(24-19)25(11-21-15)12(2)3;1-10(2)21-9-18-12-13(19-15(16)20-14(12)21)17-8-11-6-4-3-5-7-11/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27)(H2,20,22,23,24);3-7,9-10H,8H2,1-2H3,(H,17,19,20)/t14-;/m1./s1
InChIKeyMIOSKARXPJYWCI-PFEQFJNWSA-N
XLogP6.45
TPSA160.59 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

Roscovitine
CID 160355
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
[(2R)-1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]pyrrolidin-2-yl]methanol
CID 6538915
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924
(2S)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538925
(2S)-2-((9-(1-Methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol
CID 6603989
2,6,9-Trisubstituted purine deriv. 9
CID 6538914
2,6,9-Trisubstituted purine deriv. 11
CID 6538916
Aftin-4
CID 5289296
(3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 10156756
(R)-3-(6-Benzylamino-9-isopropyl-9H-purin-2-ylamino)-2-methyl-pentan-2-ol
CID 10199925

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine?
The IUPAC name of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine (CID 159577404) is (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine?
The canonical SMILES for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3ccccc3)nc(F)nc21.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(=O)O.
What is the InChIKey of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine?
The InChIKey is MIOSKARXPJYWCI-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H24N6O2.C15H16FN5/c1-4-14(18(26)27)22-19-23-16(20-10-13-8-6-5-7-9-13)15-17(24-19)25(11-21-15)12(2)3;1-10(2)21-9-18-12-13(19-15(16)20-14(12)21)17-8-11-6-4-3-5-7-11/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27)(H2,20,22,23,24);3-7,9-10H,8H2,1-2H3,(H,17,19,20)/t14-;/m1./s1.
What are the key properties of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine?
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine has a molecular weight of 653.77 g/mol, XLogP of 6.45, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 159577404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).