4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine

C20H23FN8O — CID 154362330

IUPAC4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)cc(N3C[C@@H]4C[C@H]3CO4)n2)n[nH]1
InChIInChI=1S/C20H23FN8O/c1-11-5-18(28-27-11)25-20-24-17(23-12(2)16-4-3-13(21)8-22-16)7-19(26-20)29-9-15-6-14(29)10-30-15/h3-5,7-8,12,14-15H,6,9-10H2,1-2H3,(H3,23,24,25,26,27,28)/t12-,14-,15-/m0/s1
InChIKeyGTWUVRSWKVAXGR-QEJZJMRPSA-N
MW410.46 g/mol
LogP2.94
Rot. Bonds6

About 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine

4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine (PubChem CID 154362330) has the molecular formula C20H23FN8O and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine
PubChem CID154362330
Molecular FormulaC20H23FN8O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)cc(N3C[C@@H]4C[C@H]3CO4)n2)n[nH]1
InChIInChI=1S/C20H23FN8O/c1-11-5-18(28-27-11)25-20-24-17(23-12(2)16-4-3-13(21)8-22-16)7-19(26-20)29-9-15-6-14(29)10-30-15/h3-5,7-8,12,14-15H,6,9-10H2,1-2H3,(H3,23,24,25,26,27,28)/t12-,14-,15-/m0/s1
InChIKeyGTWUVRSWKVAXGR-QEJZJMRPSA-N
XLogP2.94
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]thieno[3,2-d]pyrimidin-4-amine
CID 69499294
6-(2-ethylmorpholin-4-yl)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 143753736
5-(5-fluoropyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 121020713
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 71030528
5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 68947236
N-[1-(5-fluoro-2-pyridinyl)ethyl]-3,4-dimethylaniline
CID 83117825
N-[1-(5-fluoro-2-pyridinyl)ethyl]-1-propan-2-ylpyrazol-3-amine
CID 114251941
6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58465183
1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile
CID 25104722
3-fluoro-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyridine-2,6-diamine
CID 175767533
3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile
CID 66614046
5-chloro-2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25169406

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine (CID 154362330) is 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)cc(N3C[C@@H]4C[C@H]3CO4)n2)n[nH]1.
What is the InChIKey of 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine?
The InChIKey is GTWUVRSWKVAXGR-QEJZJMRPSA-N. The full InChI is InChI=1S/C20H23FN8O/c1-11-5-18(28-27-11)25-20-24-17(23-12(2)16-4-3-13(21)8-22-16)7-19(26-20)29-9-15-6-14(29)10-30-15/h3-5,7-8,12,14-15H,6,9-10H2,1-2H3,(H3,23,24,25,26,27,28)/t12-,14-,15-/m0/s1.
What are the key properties of 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine?
4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine has a molecular weight of 410.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 154362330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).