[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol

C23H25N5O2S — CID 25260734

IUPAC[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
SMILESOCc1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C23H25N5O2S/c29-15-18-7-8-20(31-18)21-19-9-10-24-22(19)27-23(26-21)25-16-3-5-17(6-4-16)30-14-13-28-11-1-2-12-28/h3-10,29H,1-2,11-15H2,(H2,24,25,26,27)
InChIKeyBHGIAAGGWVXWIA-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.40
Rot. Bonds8

About [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol

[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol (PubChem CID 25260734) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
PubChem CID25260734
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
SMILESOCc1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C23H25N5O2S/c29-15-18-7-8-20(31-18)21-19-9-10-24-22(19)27-23(26-21)25-16-3-5-17(6-4-16)30-14-13-28-11-1-2-12-28/h3-10,29H,1-2,11-15H2,(H2,24,25,26,27)
InChIKeyBHGIAAGGWVXWIA-UHFFFAOYSA-N
XLogP4.40
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25256509
[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 68860717
(5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89192685
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-piperidin-1-ylethoxy)aniline
CID 168584019
4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 91271255
5-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-amine
CID 11772958
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 139580742
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 142745777

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
The IUPAC name of [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol (CID 25260734) is [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol.
What is the SMILES notation for [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
The canonical SMILES for [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol is OCc1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1.
What is the InChIKey of [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
The InChIKey is BHGIAAGGWVXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c29-15-18-7-8-20(31-18)21-19-9-10-24-22(19)27-23(26-21)25-16-3-5-17(6-4-16)30-14-13-28-11-1-2-12-28/h3-10,29H,1-2,11-15H2,(H2,24,25,26,27).
What are the key properties of [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol has a molecular weight of 435.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 25260734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).