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

C33H38FN7O5 — CID 121262206

IUPAC2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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)CCO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H38FN7O5/c1-44-30-17-24(3-4-27(30)40-13-11-39(12-14-40)25-20-45-21-25)37-31-6-9-36-33(38-31)22-2-5-28(23(16-22)18-35)46-29-7-10-41(19-26(29)34)32(43)8-15-42/h2-6,9,16-17,25-26,29,42H,7-8,10-15,19-21H2,1H3,(H,36,37,38)/t26-,29+/m1/s1
InChIKeyUAFJNBWFGOONQG-UHSQPCAPSA-N
MW631.71 g/mol
LogP2.99
Rot. Bonds10

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

2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262206) has the molecular formula C33H38FN7O5 and a molecular weight of 631.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262206
Molecular FormulaC33H38FN7O5
Molecular Weight631.71 g/mol
Exact Mass631.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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)CCO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H38FN7O5/c1-44-30-17-24(3-4-27(30)40-13-11-39(12-14-40)25-20-45-21-25)37-31-6-9-36-33(38-31)22-2-5-28(23(16-22)18-35)46-29-7-10-41(19-26(29)34)32(43)8-15-42/h2-6,9,16-17,25-26,29,42H,7-8,10-15,19-21H2,1H3,(H,36,37,38)/t26-,29+/m1/s1
InChIKeyUAFJNBWFGOONQG-UHSQPCAPSA-N
XLogP2.99
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262206) is 2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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)CCO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is UAFJNBWFGOONQG-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H38FN7O5/c1-44-30-17-24(3-4-27(30)40-13-11-39(12-14-40)25-20-45-21-25)37-31-6-9-36-33(38-31)22-2-5-28(23(16-22)18-35)46-29-7-10-41(19-26(29)34)32(43)8-15-42/h2-6,9,16-17,25-26,29,42H,7-8,10-15,19-21H2,1H3,(H,36,37,38)/t26-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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 631.71 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-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 121262206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).