2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C23H22ClN7S — CID 10173951

IUPAC2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1Cl
InChIInChI=1S/C23H22ClN7S/c1-3-31(4-2)20-8-6-16(12-17(20)24)27-23-28-19-9-10-32-21(19)22(29-23)26-15-5-7-18-14(11-15)13-25-30-18/h5-13H,3-4H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeySNTATNAVBOJYNO-UHFFFAOYSA-N
MW464.00 g/mol
LogP6.55
Rot. Bonds7

About 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10173951) has the molecular formula C23H22ClN7S and a molecular weight of 464.00 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10173951
Molecular FormulaC23H22ClN7S
Molecular Weight464.00 g/mol
Exact Mass463.13
IUPAC Name2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1Cl
InChIInChI=1S/C23H22ClN7S/c1-3-31(4-2)20-8-6-16(12-17(20)24)27-23-28-19-9-10-32-21(19)22(29-23)26-15-5-7-18-14(11-15)13-25-30-18/h5-13H,3-4H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeySNTATNAVBOJYNO-UHFFFAOYSA-N
XLogP6.55
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10173951) is 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1Cl.
What is the InChIKey of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is SNTATNAVBOJYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7S/c1-3-31(4-2)20-8-6-16(12-17(20)24)27-23-28-19-9-10-32-21(19)22(29-23)26-15-5-7-18-14(11-15)13-25-30-18/h5-13H,3-4H2,1-2H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 464.00 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10173951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).