N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C31H32N8OS — CID 59268616

IUPACN-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(Nc5nc6ccccc6[nH]5)cc4)ncnc3s2)cc1
InChIInChI=1S/C31H32N8OS/c1-39(2)18-5-19-40-24-14-10-22(11-15-24)29-38-27-28(33-20-34-30(27)41-29)32-17-16-21-8-12-23(13-9-21)35-31-36-25-6-3-4-7-26(25)37-31/h3-4,6-15,20H,5,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,37)
InChIKeyHXFBHYHSLWOHDU-UHFFFAOYSA-N
MW564.72 g/mol
LogP6.36
Rot. Bonds12

About N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 59268616) has the molecular formula C31H32N8OS and a molecular weight of 564.72 g/mol. Its IUPAC name is N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID59268616
Molecular FormulaC31H32N8OS
Molecular Weight564.72 g/mol
Exact Mass564.24
IUPAC NameN-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(Nc5nc6ccccc6[nH]5)cc4)ncnc3s2)cc1
InChIInChI=1S/C31H32N8OS/c1-39(2)18-5-19-40-24-14-10-22(11-15-24)29-38-27-28(33-20-34-30(27)41-29)32-17-16-21-8-12-23(13-9-21)35-31-36-25-6-3-4-7-26(25)37-31/h3-4,6-15,20H,5,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,37)
InChIKeyHXFBHYHSLWOHDU-UHFFFAOYSA-N
XLogP6.36
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 59268616) is N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is CN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(Nc5nc6ccccc6[nH]5)cc4)ncnc3s2)cc1.
What is the InChIKey of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is HXFBHYHSLWOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8OS/c1-39(2)18-5-19-40-24-14-10-22(11-15-24)29-38-27-28(33-20-34-30(27)41-29)32-17-16-21-8-12-23(13-9-21)35-31-36-25-6-3-4-7-26(25)37-31/h3-4,6-15,20H,5,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,37).
What are the key properties of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 564.72 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 59268616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).