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

C21H21ClFN5O3 — CID 24875940

IUPAC4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(OCCN3CC[C@H](F)C3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C21H21ClFN5O3/c1-29-16-7-14(15(22)8-17(16)30-2)19-18-12(9-24)10-25-20(18)27-21(26-19)31-6-5-28-4-3-13(23)11-28/h7-8,10,13H,3-6,11H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyUTTFGEGERWBVTN-ZDUSSCGKSA-N
MW445.88 g/mol
LogP3.59
Rot. Bonds7

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

4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875940) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875940
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(OCCN3CC[C@H](F)C3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C21H21ClFN5O3/c1-29-16-7-14(15(22)8-17(16)30-2)19-18-12(9-24)10-25-20(18)27-21(26-19)31-6-5-28-4-3-13(23)11-28/h7-8,10,13H,3-6,11H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyUTTFGEGERWBVTN-ZDUSSCGKSA-N
XLogP3.59
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.59
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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875940) is 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(Cl)c(-c2nc(OCCN3CC[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-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is UTTFGEGERWBVTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-29-16-7-14(15(22)8-17(16)30-2)19-18-12(9-24)10-25-20(18)27-21(26-19)31-6-5-28-4-3-13(23)11-28/h7-8,10,13H,3-6,11H2,1-2H3,(H,25,26,27)/t13-/m0/s1.
What are the key properties of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2-chloro-4,5-dimethoxyphenyl)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 445.88 g/mol, XLogP of 3.59, 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-fluoropyrrolidin-1-yl]ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).