5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C33H39FN8O4 — CID 121262238

IUPAC5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCCc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H39FN8O4/c1-3-22-15-25(17-37-32(22)41-12-10-40(11-13-41)26-19-45-20-26)38-30-6-8-36-31(39-30)23-4-5-28(24(14-23)16-35)46-29-7-9-42(18-27(29)34)33(44)21(2)43/h4-6,8,14-15,17,21,26-27,29,43H,3,7,9-13,18-20H2,1-2H3,(H,36,38,39)/t21-,27+,29-/m0/s1
InChIKeyIHPBPWMDORXIJB-PEXXQYNDSA-N
MW630.73 g/mol
LogP2.94
Rot. Bonds9

About 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 121262238) has the molecular formula C33H39FN8O4 and a molecular weight of 630.73 g/mol. Its IUPAC name is 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID121262238
Molecular FormulaC33H39FN8O4
Molecular Weight630.73 g/mol
Exact Mass630.31
IUPAC Name5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCCc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H39FN8O4/c1-3-22-15-25(17-37-32(22)41-12-10-40(11-13-41)26-19-45-20-26)38-30-6-8-36-31(39-30)23-4-5-28(24(14-23)16-35)46-29-7-9-42(18-27(29)34)33(44)21(2)43/h4-6,8,14-15,17,21,26-27,29,43H,3,7,9-13,18-20H2,1-2H3,(H,36,38,39)/t21-,27+,29-/m0/s1
InChIKeyIHPBPWMDORXIJB-PEXXQYNDSA-N
XLogP2.94
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 121262238) is 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is CCc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1.
What is the InChIKey of 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is IHPBPWMDORXIJB-PEXXQYNDSA-N. The full InChI is InChI=1S/C33H39FN8O4/c1-3-22-15-25(17-37-32(22)41-12-10-40(11-13-41)26-19-45-20-26)38-30-6-8-36-31(39-30)23-4-5-28(24(14-23)16-35)46-29-7-9-42(18-27(29)34)33(44)21(2)43/h4-6,8,14-15,17,21,26-27,29,43H,3,7,9-13,18-20H2,1-2H3,(H,36,38,39)/t21-,27+,29-/m0/s1.
What are the key properties of 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 630.73 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-ethyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121262238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).