(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C23H34FN7O3 — CID 138584348

IUPAC(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCc1cc(Nc2nc(N(C)[C@H]3C[C@@H]4CCC[C@](C(C)(C)C)(C3)N4C(=O)O)nc(CO)c2F)n[nH]1
InChIInChI=1S/C23H34FN7O3/c1-13-9-17(29-28-13)26-19-18(24)16(12-32)25-20(27-19)30(5)15-10-14-7-6-8-23(11-15,22(2,3)4)31(14)21(33)34/h9,14-15,32H,6-8,10-12H2,1-5H3,(H,33,34)(H2,25,26,27,28,29)/t14-,15-,23+/m0/s1
InChIKeyRKVDRNCOQRLUTP-XAPDGSRCSA-N
MW475.57 g/mol
LogP3.80
Rot. Bonds5

About (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 138584348) has the molecular formula C23H34FN7O3 and a molecular weight of 475.57 g/mol. Its IUPAC name is (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID138584348
Molecular FormulaC23H34FN7O3
Molecular Weight475.57 g/mol
Exact Mass475.27
IUPAC Name(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCc1cc(Nc2nc(N(C)[C@H]3C[C@@H]4CCC[C@](C(C)(C)C)(C3)N4C(=O)O)nc(CO)c2F)n[nH]1
InChIInChI=1S/C23H34FN7O3/c1-13-9-17(29-28-13)26-19-18(24)16(12-32)25-20(27-19)30(5)15-10-14-7-6-8-23(11-15,22(2,3)4)31(14)21(33)34/h9,14-15,32H,6-8,10-12H2,1-5H3,(H,33,34)(H2,25,26,27,28,29)/t14-,15-,23+/m0/s1
InChIKeyRKVDRNCOQRLUTP-XAPDGSRCSA-N
XLogP3.80
TPSA130.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,5R)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 138605599
[2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 142574627
[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 174025649
[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane
CID 163556096
2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229932
2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229972
ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
CID 155715346
2-[(1S,5R)-3-[[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
CID 155245967
2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate
CID 160783668
2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 166871370
N-ethyl-2-[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 155245956
1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 155777082

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 138584348) is (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is Cc1cc(Nc2nc(N(C)[C@H]3C[C@@H]4CCC[C@](C(C)(C)C)(C3)N4C(=O)O)nc(CO)c2F)n[nH]1.
What is the InChIKey of (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is RKVDRNCOQRLUTP-XAPDGSRCSA-N. The full InChI is InChI=1S/C23H34FN7O3/c1-13-9-17(29-28-13)26-19-18(24)16(12-32)25-20(27-19)30(5)15-10-14-7-6-8-23(11-15,22(2,3)4)31(14)21(33)34/h9,14-15,32H,6-8,10-12H2,1-5H3,(H,33,34)(H2,25,26,27,28,29)/t14-,15-,23+/m0/s1.
What are the key properties of (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 138584348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).