N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine

C22H23N3S — CID 3936212

IUPACN-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1nc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccsc2n1
InChIInChI=1S/C22H23N3S/c1-3-18(25-20-19-5-6-26-21(19)24-13-23-20)4-2-17(1)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,13-16H,7-12H2,(H,23,24,25)
InChIKeyNXCCFDIUORIEKD-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.90
Rot. Bonds3

About N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine

N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 3936212) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID3936212
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC NameN-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1nc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccsc2n1
InChIInChI=1S/C22H23N3S/c1-3-18(25-20-19-5-6-26-21(19)24-13-23-20)4-2-17(1)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,13-16H,7-12H2,(H,23,24,25)
InChIKeyNXCCFDIUORIEKD-UHFFFAOYSA-N
XLogP5.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine (CID 3936212) is N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine is c1nc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccsc2n1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NXCCFDIUORIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-3-18(25-20-19-5-6-26-21(19)24-13-23-20)4-2-17(1)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,13-16H,7-12H2,(H,23,24,25).
What are the key properties of N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 361.51 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 3936212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).