[3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

C23H30N8O2 — CID 140816337

IUPAC[3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCOc1cc(Nc2cc(CO)[nH]n2)nc(NC2CC3CCCC(C2)N3Cc2cccnc2)n1
InChIInChI=1S/C23H30N8O2/c1-33-22-11-20(26-21-10-17(14-32)29-30-21)27-23(28-22)25-16-8-18-5-2-6-19(9-16)31(18)13-15-4-3-7-24-12-15/h3-4,7,10-12,16,18-19,32H,2,5-6,8-9,13-14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyFAINKCZWDRVNFI-UHFFFAOYSA-N
MW450.55 g/mol
LogP2.84
Rot. Bonds8

About [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

[3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (PubChem CID 140816337) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
PubChem CID140816337
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name[3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCOc1cc(Nc2cc(CO)[nH]n2)nc(NC2CC3CCCC(C2)N3Cc2cccnc2)n1
InChIInChI=1S/C23H30N8O2/c1-33-22-11-20(26-21-10-17(14-32)29-30-21)27-23(28-22)25-16-8-18-5-2-6-19(9-16)31(18)13-15-4-3-7-24-12-15/h3-4,7,10-12,16,18-19,32H,2,5-6,8-9,13-14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyFAINKCZWDRVNFI-UHFFFAOYSA-N
XLogP2.84
TPSA124.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-amine
CID 110256090
3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 140816364
4-methoxy-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 125435533
9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712920
N-propyl-8-(pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740890
2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine
CID 166773968
2-cyclopropyl-6-methoxy-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 82456386
1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde
CID 140816359
3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]propanenitrile
CID 146646912
6-methoxy-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
CID 95140355
N-(4-methoxypyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 112695271
7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine
CID 146259511

Frequently Asked Questions

What is the IUPAC name of [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The IUPAC name of [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (CID 140816337) is [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is COc1cc(Nc2cc(CO)[nH]n2)nc(NC2CC3CCCC(C2)N3Cc2cccnc2)n1.
What is the InChIKey of [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The InChIKey is FAINKCZWDRVNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-33-22-11-20(26-21-10-17(14-32)29-30-21)27-23(28-22)25-16-8-18-5-2-6-19(9-16)31(18)13-15-4-3-7-24-12-15/h3-4,7,10-12,16,18-19,32H,2,5-6,8-9,13-14H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
[3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol has a molecular weight of 450.55 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 140816337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).