(3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine

C30H29N7O — CID 44225339

IUPAC(3R)-N-[4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOC1=CC=CC(=C1)C2=C3N=CC=C(N3N=C2C4=CC=NC=C4)C5=CC(=NC=C5)N[C@H]6CN7CCC6CC7
InChIInChI=1S/C30H29N7O/c1-38-24-4-2-3-23(17-24)28-29(21-5-11-31-12-6-21)35-37-26(8-14-33-30(28)37)22-7-13-32-27(18-22)34-25-19-36-15-9-20(25)10-16-36/h2-8,11-14,17-18,20,25H,9-10,15-16,19H2,1H3,(H,32,34)/t25-/m0/s1
InChIKeyXGFQJSUJQQZGAE-VWLOTQADSA-N
MW503.60 g/mol
LogP4.00
Rot. Bonds6

About (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine

(3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine (PubChem CID 44225339) has the molecular formula C30H29N7O and a molecular weight of 503.60 g/mol. Its IUPAC name is (3R)-N-[4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine
PubChem CID44225339
Molecular FormulaC30H29N7O
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name(3R)-N-[4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOC1=CC=CC(=C1)C2=C3N=CC=C(N3N=C2C4=CC=NC=C4)C5=CC(=NC=C5)N[C@H]6CN7CCC6CC7
InChIInChI=1S/C30H29N7O/c1-38-24-4-2-3-23(17-24)28-29(21-5-11-31-12-6-21)35-37-26(8-14-33-30(28)37)22-7-13-32-27(18-22)34-25-19-36-15-9-20(25)10-16-36/h2-8,11-14,17-18,20,25H,9-10,15-16,19H2,1H3,(H,32,34)/t25-/m0/s1
InChIKeyXGFQJSUJQQZGAE-VWLOTQADSA-N
XLogP4.00
TPSA80.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity772

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine?
The IUPAC name of (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine (CID 44225339) is (3R)-N-[4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine?
The canonical SMILES for (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine is COC1=CC=CC(=C1)C2=C3N=CC=C(N3N=C2C4=CC=NC=C4)C5=CC(=NC=C5)N[C@H]6CN7CCC6CC7.
What is the InChIKey of (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine?
The InChIKey is XGFQJSUJQQZGAE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29N7O/c1-38-24-4-2-3-23(17-24)28-29(21-5-11-31-12-6-21)35-37-26(8-14-33-30(28)37)22-7-13-32-27(18-22)34-25-19-36-15-9-20(25)10-16-36/h2-8,11-14,17-18,20,25H,9-10,15-16,19H2,1H3,(H,32,34)/t25-/m0/s1.
What are the key properties of (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine?
(3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine has a molecular weight of 503.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-{4-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]pyridin-2-yl}quinuclidin-3-amine is sourced from PubChem (CID 44225339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).