2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

C21H23Cl2N5O2S — CID 11856019

IUPAC2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(OC4CCN(CC)C4)c(Cl)cc3Cl)nc(N)nc2s1
InChIInChI=1S/C21H23Cl2N5O2S/c1-3-25-19(29)17-8-13-18(26-21(24)27-20(13)31-17)12-7-16(15(23)9-14(12)22)30-11-5-6-28(4-2)10-11/h7-9,11H,3-6,10H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeyMAAXOLHHGIZKTM-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.47
Rot. Bonds6

About 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11856019) has the molecular formula C21H23Cl2N5O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11856019
Molecular FormulaC21H23Cl2N5O2S
Molecular Weight480.42 g/mol
Exact Mass479.09
IUPAC Name2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(OC4CCN(CC)C4)c(Cl)cc3Cl)nc(N)nc2s1
InChIInChI=1S/C21H23Cl2N5O2S/c1-3-25-19(29)17-8-13-18(26-21(24)27-20(13)31-17)12-7-16(15(23)9-14(12)22)30-11-5-6-28(4-2)10-11/h7-9,11H,3-6,10H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeyMAAXOLHHGIZKTM-UHFFFAOYSA-N
XLogP4.47
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl)-N-ethylthieno(2,3-d)pyrimidine-6-carboxamide
CID 25210273
Thieno[2,3-d]pyrimidine, 34c
CID 11855741
Thieno[2,3-d]pyrimidine, 34e
CID 25210274
2-Amino-4-{2,4-Dichloro-5-[2-(Diethylamino)ethoxy]phenyl}-N-Ethylthieno[2,3-D]pyrimidine-6-Carboxamide
CID 44220300
Thieno[2,3-d]pyrimidine, 34h
CID 44220301
Thieno[2,3-d]pyrimidine, 34l
CID 44220303
Thieno[2,3-d]pyrimidine, 34b
CID 44220706
Thieno[2,3-d]pyrimidine, 34f
CID 44220707
Thieno[2,3-d]pyrimidine, 34g
CID 44220708
Thieno[2,3-d]pyrimidine, 34k
CID 44220709
Thieno[2,3-d]pyrimidine, 34m
CID 44220911
Thieno[2,3-d]pyrimidine, 34j
CID 44220302

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 11856019) is 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(-c3cc(OC4CCN(CC)C4)c(Cl)cc3Cl)nc(N)nc2s1.
What is the InChIKey of 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MAAXOLHHGIZKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2S/c1-3-25-19(29)17-8-13-18(26-21(24)27-20(13)31-17)12-7-16(15(23)9-14(12)22)30-11-5-6-28(4-2)10-11/h7-9,11H,3-6,10H2,1-2H3,(H,25,29)(H2,24,26,27).
What are the key properties of 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 480.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,4-dichloro-5-(1-ethylpyrrolidin-3-yl)oxyphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11856019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).