2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C33H38FN7O6 — CID 121262187

IUPAC2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H38FN7O6/c1-45-30-15-23(3-4-26(30)40-12-10-39(11-13-40)24-19-46-20-24)37-31-6-8-36-32(38-31)21-2-5-28(22(14-21)16-35)47-29-7-9-41(17-25(29)34)33(44)27(43)18-42/h2-6,8,14-15,24-25,27,29,42-43H,7,9-13,17-20H2,1H3,(H,36,37,38)/t25-,27+,29+/m1/s1
InChIKeyDWBMVEPVZXVVDU-WBJKNQCFSA-N
MW647.71 g/mol
LogP1.96
Rot. Bonds10

About 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262187) has the molecular formula C33H38FN7O6 and a molecular weight of 647.71 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262187
Molecular FormulaC33H38FN7O6
Molecular Weight647.71 g/mol
Exact Mass647.29
IUPAC Name2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H38FN7O6/c1-45-30-15-23(3-4-26(30)40-12-10-39(11-13-40)24-19-46-20-24)37-31-6-8-36-32(38-31)21-2-5-28(22(14-21)16-35)47-29-7-9-41(17-25(29)34)33(44)27(43)18-42/h2-6,8,14-15,24-25,27,29,42-43H,7,9-13,17-20H2,1H3,(H,36,37,38)/t25-,27+,29+/m1/s1
InChIKeyDWBMVEPVZXVVDU-WBJKNQCFSA-N
XLogP1.96
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262187) is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is DWBMVEPVZXVVDU-WBJKNQCFSA-N. The full InChI is InChI=1S/C33H38FN7O6/c1-45-30-15-23(3-4-26(30)40-12-10-39(11-13-40)24-19-46-20-24)37-31-6-8-36-32(38-31)21-2-5-28(22(14-21)16-35)47-29-7-9-41(17-25(29)34)33(44)27(43)18-42/h2-6,8,14-15,24-25,27,29,42-43H,7,9-13,17-20H2,1H3,(H,36,37,38)/t25-,27+,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 647.71 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).