3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

C23H27FN8O — CID 118299321

IUPAC3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCc1nn2c(CN3CCOCC3)cc(Nc3cn(C)cn3)nc2c1[C@H](C)c1ccc(F)cn1
InChIInChI=1S/C23H27FN8O/c1-15(19-5-4-17(24)11-25-19)22-16(2)29-32-18(12-31-6-8-33-9-7-31)10-20(28-23(22)32)27-21-13-30(3)14-26-21/h4-5,10-11,13-15H,6-9,12H2,1-3H3,(H,27,28)/t15-/m1/s1
InChIKeyMKGMYPWIXVBRQX-OAHLLOKOSA-N
MW450.52 g/mol
LogP3.03
Rot. Bonds6

About 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118299321) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID118299321
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCc1nn2c(CN3CCOCC3)cc(Nc3cn(C)cn3)nc2c1[C@H](C)c1ccc(F)cn1
InChIInChI=1S/C23H27FN8O/c1-15(19-5-4-17(24)11-25-19)22-16(2)29-32-18(12-31-6-8-33-9-7-31)10-20(28-23(22)32)27-21-13-30(3)14-26-21/h4-5,10-11,13-15H,6-9,12H2,1-3H3,(H,27,28)/t15-/m1/s1
InChIKeyMKGMYPWIXVBRQX-OAHLLOKOSA-N
XLogP3.03
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 118299321) is 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is Cc1nn2c(CN3CCOCC3)cc(Nc3cn(C)cn3)nc2c1[C@H](C)c1ccc(F)cn1.
What is the InChIKey of 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is MKGMYPWIXVBRQX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-15(19-5-4-17(24)11-25-19)22-16(2)29-32-18(12-31-6-8-33-9-7-31)10-20(28-23(22)32)27-21-13-30(3)14-26-21/h4-5,10-11,13-15H,6-9,12H2,1-3H3,(H,27,28)/t15-/m1/s1.
What are the key properties of 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 450.52 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(1-methylimidazol-4-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118299321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).