2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C34H36FN7O5 — CID 118537703

IUPAC2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@@H]5F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C34H36FN7O5/c1-45-31-13-21(2-4-28(31)41-10-8-40(9-11-41)24-18-46-19-24)27-14-25-33(37-20-38-34(25)39-27)22-3-5-29(23(12-22)15-36)47-30-6-7-42(16-26(30)35)32(44)17-43/h2-5,12-14,20,24,26,30,43H,6-11,16-19H2,1H3,(H,37,38,39)/t26-,30-/m0/s1
InChIKeyHVZSQXWYDLQJTQ-YZNIXAGQSA-N
MW641.70 g/mol
LogP3.00
Rot. Bonds8

About 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537703) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537703
Molecular FormulaC34H36FN7O5
Molecular Weight641.70 g/mol
Exact Mass641.28
IUPAC Name2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@@H]5F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C34H36FN7O5/c1-45-31-13-21(2-4-28(31)41-10-8-40(9-11-41)24-18-46-19-24)27-14-25-33(37-20-38-34(25)39-27)22-3-5-29(23(12-22)15-36)47-30-6-7-42(16-26(30)35)32(44)17-43/h2-5,12-14,20,24,26,30,43H,6-11,16-19H2,1H3,(H,37,38,39)/t26-,30-/m0/s1
InChIKeyHVZSQXWYDLQJTQ-YZNIXAGQSA-N
XLogP3.00
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.70
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537703) is 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@@H]5F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is HVZSQXWYDLQJTQ-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-45-31-13-21(2-4-28(31)41-10-8-40(9-11-41)24-18-46-19-24)27-14-25-33(37-20-38-34(25)39-27)22-3-5-29(23(12-22)15-36)47-30-6-7-42(16-26(30)35)32(44)17-43/h2-5,12-14,20,24,26,30,43H,6-11,16-19H2,1H3,(H,37,38,39)/t26-,30-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 641.70 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).