N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine

C25H27N9 — CID 142395458

IUPACN-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CC5CCC(C4)N5)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C25H27N9/c1-2-34-16-21(24(32-34)17-4-3-10-26-12-17)22-9-11-27-25(31-22)30-18-7-8-23(28-13-18)33-14-19-5-6-20(15-33)29-19/h3-4,7-13,16,19-20,29H,2,5-6,14-15H2,1H3,(H,27,30,31)
InChIKeyVXKOBISRHDQGBV-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.50
Rot. Bonds6

About N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine

N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 142395458) has the molecular formula C25H27N9 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID142395458
Molecular FormulaC25H27N9
Molecular Weight453.55 g/mol
Exact Mass453.24
IUPAC NameN-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CC5CCC(C4)N5)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C25H27N9/c1-2-34-16-21(24(32-34)17-4-3-10-26-12-17)22-9-11-27-25(31-22)30-18-7-8-23(28-13-18)33-14-19-5-6-20(15-33)29-19/h3-4,7-13,16,19-20,29H,2,5-6,14-15H2,1H3,(H,27,30,31)
InChIKeyVXKOBISRHDQGBV-UHFFFAOYSA-N
XLogP3.50
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (CID 142395458) is N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CC5CCC(C4)N5)nc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is VXKOBISRHDQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9/c1-2-34-16-21(24(32-34)17-4-3-10-26-12-17)22-9-11-27-25(31-22)30-18-7-8-23(28-13-18)33-14-19-5-6-20(15-33)29-19/h3-4,7-13,16,19-20,29H,2,5-6,14-15H2,1H3,(H,27,30,31).
What are the key properties of N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 453.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 142395458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).