4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H23ClFN5O3 — CID 68921691

IUPAC4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(OCCN3CCC[C@H](F)C3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C22H23ClFN5O3/c1-30-17-8-15(16(23)9-18(17)31-2)20-19-13(10-25)11-26-21(19)28-22(27-20)32-7-6-29-5-3-4-14(24)12-29/h8-9,11,14H,3-7,12H2,1-2H3,(H,26,27,28)/t14-/m0/s1
InChIKeyXXCUTWANLXFVTP-AWEZNQCLSA-N
MW459.91 g/mol
LogP3.98
Rot. Bonds7

About 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 68921691) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID68921691
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(OCCN3CCC[C@H](F)C3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C22H23ClFN5O3/c1-30-17-8-15(16(23)9-18(17)31-2)20-19-13(10-25)11-26-21(19)28-22(27-20)32-7-6-29-5-3-4-14(24)12-29/h8-9,11,14H,3-7,12H2,1-2H3,(H,26,27,28)/t14-/m0/s1
InChIKeyXXCUTWANLXFVTP-AWEZNQCLSA-N
XLogP3.98
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 68921691) is 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(Cl)c(-c2nc(OCCN3CCC[C@H](F)C3)nc3[nH]cc(C#N)c23)cc1OC.
What is the InChIKey of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is XXCUTWANLXFVTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-30-17-8-15(16(23)9-18(17)31-2)20-19-13(10-25)11-26-21(19)28-22(27-20)32-7-6-29-5-3-4-14(24)12-29/h8-9,11,14H,3-7,12H2,1-2H3,(H,26,27,28)/t14-/m0/s1.
What are the key properties of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 459.91 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropiperidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68921691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).