4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine

C25H19N7OS — CID 59130281

IUPAC4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc(COc2cccnc2Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C25H19N7OS/c1-2-5-16(6-3-1)15-33-21-7-4-11-26-23(21)30-25-29-20-10-12-34-22(20)24(31-25)28-18-8-9-19-17(13-18)14-27-32-19/h1-14H,15H2,(H,27,32)(H2,26,28,29,30,31)
InChIKeyBAIWWKYDHOXDSP-UHFFFAOYSA-N
MW465.54 g/mol
LogP6.03
Rot. Bonds7

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

4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130281) has the molecular formula C25H19N7OS and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130281
Molecular FormulaC25H19N7OS
Molecular Weight465.54 g/mol
Exact Mass465.14
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc(COc2cccnc2Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C25H19N7OS/c1-2-5-16(6-3-1)15-33-21-7-4-11-26-23(21)30-25-29-20-10-12-34-22(20)24(31-25)28-18-8-9-19-17(13-18)14-27-32-19/h1-14H,15H2,(H,27,32)(H2,26,28,29,30,31)
InChIKeyBAIWWKYDHOXDSP-UHFFFAOYSA-N
XLogP6.03
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130281) is 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1ccc(COc2cccnc2Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BAIWWKYDHOXDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7OS/c1-2-5-16(6-3-1)15-33-21-7-4-11-26-23(21)30-25-29-20-10-12-34-22(20)24(31-25)28-18-8-9-19-17(13-18)14-27-32-19/h1-14H,15H2,(H,27,32)(H2,26,28,29,30,31).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 465.54 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).