2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

C27H27N9OS — CID 162517851

IUPAC2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C)[nH]n5)c5sccc5n4)cn2)C3)cn1
InChIInChI=1S/C27H27N9OS/c1-16-9-22(34-33-16)31-27-25-21(7-8-38-25)30-26(32-27)18-4-5-23(28-12-18)35-14-19-10-20(15-35)36(19)13-17-3-6-24(37-2)29-11-17/h3-9,11-12,19-20H,10,13-15H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyNUVPEUDNLFOXAL-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.40
Rot. Bonds7

About 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 162517851) has the molecular formula C27H27N9OS and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID162517851
Molecular FormulaC27H27N9OS
Molecular Weight525.64 g/mol
Exact Mass525.21
IUPAC Name2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C)[nH]n5)c5sccc5n4)cn2)C3)cn1
InChIInChI=1S/C27H27N9OS/c1-16-9-22(34-33-16)31-27-25-21(7-8-38-25)30-26(32-27)18-4-5-23(28-12-18)35-14-19-10-20(15-35)36(19)13-17-3-6-24(37-2)29-11-17/h3-9,11-12,19-20H,10,13-15H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyNUVPEUDNLFOXAL-UHFFFAOYSA-N
XLogP4.40
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine (CID 162517851) is 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine is COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C)[nH]n5)c5sccc5n4)cn2)C3)cn1.
What is the InChIKey of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is NUVPEUDNLFOXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9OS/c1-16-9-22(34-33-16)31-27-25-21(7-8-38-25)30-26(32-27)18-4-5-23(28-12-18)35-14-19-10-20(15-35)36(19)13-17-3-6-24(37-2)29-11-17/h3-9,11-12,19-20H,10,13-15H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine?
2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 525.64 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 162517851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).