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

C32H38FN7O4 — CID 121262198

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(Nc3ccnc(-c4ccc(O[C@H]5CCN(C(=O)[C@H](C)O)C[C@H]5F)c(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C32H38FN7O4/c1-21(41)19-38-13-15-39(16-14-38)26-6-4-25(5-7-26)36-30-9-11-35-31(37-30)23-3-8-28(24(17-23)18-34)44-29-10-12-40(20-27(29)33)32(43)22(2)42/h3-9,11,17,21-22,27,29,41-42H,10,12-16,19-20H2,1-2H3,(H,35,36,37)/t21-,22-,27+,29-/m0/s1
InChIKeyQPNIWQKHHHHIGY-LFHWOFJDSA-N
MW603.70 g/mol
LogP2.96
Rot. Bonds9

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262198) has the molecular formula C32H38FN7O4 and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262198
Molecular FormulaC32H38FN7O4
Molecular Weight603.70 g/mol
Exact Mass603.30
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(Nc3ccnc(-c4ccc(O[C@H]5CCN(C(=O)[C@H](C)O)C[C@H]5F)c(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C32H38FN7O4/c1-21(41)19-38-13-15-39(16-14-38)26-6-4-25(5-7-26)36-30-9-11-35-31(37-30)23-3-8-28(24(17-23)18-34)44-29-10-12-40(20-27(29)33)32(43)22(2)42/h3-9,11,17,21-22,27,29,41-42H,10,12-16,19-20H2,1-2H3,(H,35,36,37)/t21-,22-,27+,29-/m0/s1
InChIKeyQPNIWQKHHHHIGY-LFHWOFJDSA-N
XLogP2.96
TPSA138.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262198) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is C[C@H](O)CN1CCN(c2ccc(Nc3ccnc(-c4ccc(O[C@H]5CCN(C(=O)[C@H](C)O)C[C@H]5F)c(C#N)c4)n3)cc2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is QPNIWQKHHHHIGY-LFHWOFJDSA-N. The full InChI is InChI=1S/C32H38FN7O4/c1-21(41)19-38-13-15-39(16-14-38)26-6-4-25(5-7-26)36-30-9-11-35-31(37-30)23-3-8-28(24(17-23)18-34)44-29-10-12-40(20-27(29)33)32(43)22(2)42/h3-9,11,17,21-22,27,29,41-42H,10,12-16,19-20H2,1-2H3,(H,35,36,37)/t21-,22-,27+,29-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 603.70 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).