(2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C21H26FN5O2 — CID 124982109

IUPAC(2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)C[C@H](N(C)c2ccc(F)cc2)CO3)nc(N)n1
InChIInChI=1S/C21H26FN5O2/c1-14-11-18(25-20(23)24-14)19(28)27-9-7-21(8-10-27)12-17(13-29-21)26(2)16-5-3-15(22)4-6-16/h3-6,11,17H,7-10,12-13H2,1-2H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyMUVGKURWUFTCME-KRWDZBQOSA-N
MW399.47 g/mol
LogP2.41
Rot. Bonds3

About (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

(2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 124982109) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID124982109
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name(2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)C[C@H](N(C)c2ccc(F)cc2)CO3)nc(N)n1
InChIInChI=1S/C21H26FN5O2/c1-14-11-18(25-20(23)24-14)19(28)27-9-7-21(8-10-27)12-17(13-29-21)26(2)16-5-3-15(22)4-6-16/h3-6,11,17H,7-10,12-13H2,1-2H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyMUVGKURWUFTCME-KRWDZBQOSA-N
XLogP2.41
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 124982109) is (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is Cc1cc(C(=O)N2CCC3(CC2)C[C@H](N(C)c2ccc(F)cc2)CO3)nc(N)n1.
What is the InChIKey of (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is MUVGKURWUFTCME-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-14-11-18(25-20(23)24-14)19(28)27-9-7-21(8-10-27)12-17(13-29-21)26(2)16-5-3-15(22)4-6-16/h3-6,11,17H,7-10,12-13H2,1-2H3,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
(2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 124982109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).