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

C29H29N9OS — CID 175733072

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5sccc5n4)cn2)C3)cn1
InChIInChI=1S/C29H29N9OS/c1-39-26-7-2-17(12-31-26)14-38-20-10-21(38)16-37(15-20)25-6-5-19(13-30-25)28-32-22-8-9-40-27(22)29(34-28)33-24-11-23(35-36-24)18-3-4-18/h2,5-9,11-13,18,20-21H,3-4,10,14-16H2,1H3,(H2,32,33,34,35,36)
InChIKeyFQIXRRSZVFCEPN-UHFFFAOYSA-N
MW551.68 g/mol
LogP4.96
Rot. Bonds8

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

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 175733072) has the molecular formula C29H29N9OS and a molecular weight of 551.68 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID175733072
Molecular FormulaC29H29N9OS
Molecular Weight551.68 g/mol
Exact Mass551.22
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5sccc5n4)cn2)C3)cn1
InChIInChI=1S/C29H29N9OS/c1-39-26-7-2-17(12-31-26)14-38-20-10-21(38)16-37(15-20)25-6-5-19(13-30-25)28-32-22-8-9-40-27(22)29(34-28)33-24-11-23(35-36-24)18-3-4-18/h2,5-9,11-13,18,20-21H,3-4,10,14-16H2,1H3,(H2,32,33,34,35,36)
InChIKeyFQIXRRSZVFCEPN-UHFFFAOYSA-N
XLogP4.96
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine (CID 175733072) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine is COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5sccc5n4)cn2)C3)cn1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is FQIXRRSZVFCEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9OS/c1-39-26-7-2-17(12-31-26)14-38-20-10-21(38)16-37(15-20)25-6-5-19(13-30-25)28-32-22-8-9-40-27(22)29(34-28)33-24-11-23(35-36-24)18-3-4-18/h2,5-9,11-13,18,20-21H,3-4,10,14-16H2,1H3,(H2,32,33,34,35,36).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 551.68 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 175733072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).