5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

C22H28F2N8O — CID 70992355

IUPAC5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(N3C[C@@H]4C[C@H]3CN4)nc3c(C)nn(CCOCC(C)(F)F)c23)c1
InChIInChI=1S/C22H28F2N8O/c1-13-4-5-25-17(8-13)27-20-19-18(14(2)30-32(19)6-7-33-12-22(3,23)24)28-21(29-20)31-11-15-9-16(31)10-26-15/h4-5,8,15-16,26H,6-7,9-12H2,1-3H3,(H,25,27,28,29)/t15-,16-/m0/s1
InChIKeyPVUPWEDQSKFGKL-HOTGVXAUSA-N
MW458.52 g/mol
LogP2.80
Rot. Bonds8

About 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 70992355) has the molecular formula C22H28F2N8O and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID70992355
Molecular FormulaC22H28F2N8O
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(N3C[C@@H]4C[C@H]3CN4)nc3c(C)nn(CCOCC(C)(F)F)c23)c1
InChIInChI=1S/C22H28F2N8O/c1-13-4-5-25-17(8-13)27-20-19-18(14(2)30-32(19)6-7-33-12-22(3,23)24)28-21(29-20)31-11-15-9-16(31)10-26-15/h4-5,8,15-16,26H,6-7,9-12H2,1-3H3,(H,25,27,28,29)/t15-,16-/m0/s1
InChIKeyPVUPWEDQSKFGKL-HOTGVXAUSA-N
XLogP2.80
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 70992355) is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is Cc1ccnc(Nc2nc(N3C[C@@H]4C[C@H]3CN4)nc3c(C)nn(CCOCC(C)(F)F)c23)c1.
What is the InChIKey of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PVUPWEDQSKFGKL-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H28F2N8O/c1-13-4-5-25-17(8-13)27-20-19-18(14(2)30-32(19)6-7-33-12-22(3,23)24)28-21(29-20)31-11-15-9-16(31)10-26-15/h4-5,8,15-16,26H,6-7,9-12H2,1-3H3,(H,25,27,28,29)/t15-,16-/m0/s1.
What are the key properties of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 458.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-(2,2-difluoropropoxy)ethyl]-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 70992355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).