(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol

C24H26FN9O2 — CID 58976213

IUPAC(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1
InChIInChI=1S/C24H26FN9O2/c25-18-12-17(33-8-10-36-11-9-33)6-7-19(18)30-24-31-23(26)34(32-24)22-13-21(27-15-28-22)29-20(14-35)16-4-2-1-3-5-16/h1-7,12-13,15,20,35H,8-11,14H2,(H,27,28,29)(H3,26,30,31,32)/t20-/m1/s1
InChIKeySKGUKGCNEKLJKW-HXUWFJFHSA-N
MW491.53 g/mol
LogP2.50
Rot. Bonds8

About (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 58976213) has the molecular formula C24H26FN9O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID58976213
Molecular FormulaC24H26FN9O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1
InChIInChI=1S/C24H26FN9O2/c25-18-12-17(33-8-10-36-11-9-33)6-7-19(18)30-24-31-23(26)34(32-24)22-13-21(27-15-28-22)29-20(14-35)16-4-2-1-3-5-16/h1-7,12-13,15,20,35H,8-11,14H2,(H,27,28,29)(H3,26,30,31,32)/t20-/m1/s1
InChIKeySKGUKGCNEKLJKW-HXUWFJFHSA-N
XLogP2.50
TPSA139.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol (CID 58976213) is (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol is Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1.
What is the InChIKey of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is SKGUKGCNEKLJKW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN9O2/c25-18-12-17(33-8-10-36-11-9-33)6-7-19(18)30-24-31-23(26)34(32-24)22-13-21(27-15-28-22)29-20(14-35)16-4-2-1-3-5-16/h1-7,12-13,15,20,35H,8-11,14H2,(H,27,28,29)(H3,26,30,31,32)/t20-/m1/s1.
What are the key properties of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 491.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 58976213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).