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

C19H22FN9O — CID 69266040

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CC4CC3CO4)n2)n[nH]1
InChIInChI=1S/C19H22FN9O/c1-10-3-16(28-27-10)25-19-24-15(23-11(2)18-21-6-12(20)7-22-18)5-17(26-19)29-8-14-4-13(29)9-30-14/h3,5-7,11,13-14H,4,8-9H2,1-2H3,(H3,23,24,25,26,27,28)/t11-,13?,14?/m0/s1
InChIKeySWKTXZJSEMWBNN-XGNXJENSSA-N
MW411.45 g/mol
LogP2.33
Rot. Bonds6

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

4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine (PubChem CID 69266040) has the molecular formula C19H22FN9O and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine
PubChem CID69266040
Molecular FormulaC19H22FN9O
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CC4CC3CO4)n2)n[nH]1
InChIInChI=1S/C19H22FN9O/c1-10-3-16(28-27-10)25-19-24-15(23-11(2)18-21-6-12(20)7-22-18)5-17(26-19)29-8-14-4-13(29)9-30-14/h3,5-7,11,13-14H,4,8-9H2,1-2H3,(H3,23,24,25,26,27,28)/t11-,13?,14?/m0/s1
InChIKeySWKTXZJSEMWBNN-XGNXJENSSA-N
XLogP2.33
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine (CID 69266040) is 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(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-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CC4CC3CO4)n2)n[nH]1.
What is the InChIKey of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine?
The InChIKey is SWKTXZJSEMWBNN-XGNXJENSSA-N. The full InChI is InChI=1S/C19H22FN9O/c1-10-3-16(28-27-10)25-19-24-15(23-11(2)18-21-6-12(20)7-22-18)5-17(26-19)29-8-14-4-13(29)9-30-14/h3,5-7,11,13-14H,4,8-9H2,1-2H3,(H3,23,24,25,26,27,28)/t11-,13?,14?/m0/s1.
What are the key properties of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine?
4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine has a molecular weight of 411.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69266040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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