2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

C27H26N6OS — CID 16605806

IUPAC2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2csc3nc(CN4CCOCC4)nc(NCc4cnn(-c5ccccc5)c4)c23)cc1
InChIInChI=1S/C27H26N6OS/c1-3-7-21(8-4-1)23-19-35-27-25(23)26(30-24(31-27)18-32-11-13-34-14-12-32)28-15-20-16-29-33(17-20)22-9-5-2-6-10-22/h1-10,16-17,19H,11-15,18H2,(H,28,30,31)
InChIKeyBNKUZSNTUGAKRE-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.99
Rot. Bonds7

About 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 16605806) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID16605806
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2csc3nc(CN4CCOCC4)nc(NCc4cnn(-c5ccccc5)c4)c23)cc1
InChIInChI=1S/C27H26N6OS/c1-3-7-21(8-4-1)23-19-35-27-25(23)26(30-24(31-27)18-32-11-13-34-14-12-32)28-15-20-16-29-33(17-20)22-9-5-2-6-10-22/h1-10,16-17,19H,11-15,18H2,(H,28,30,31)
InChIKeyBNKUZSNTUGAKRE-UHFFFAOYSA-N
XLogP4.99
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (CID 16605806) is 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is c1ccc(-c2csc3nc(CN4CCOCC4)nc(NCc4cnn(-c5ccccc5)c4)c23)cc1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BNKUZSNTUGAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-3-7-21(8-4-1)23-19-35-27-25(23)26(30-24(31-27)18-32-11-13-34-14-12-32)28-15-20-16-29-33(17-20)22-9-5-2-6-10-22/h1-10,16-17,19H,11-15,18H2,(H,28,30,31).
What are the key properties of 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 482.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 16605806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).