2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C22H23Cl2N5O2S — CID 11856014

IUPAC2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2cc(C(=O)NC3CC3)sc2n1
InChIInChI=1S/C22H23Cl2N5O2S/c23-15-11-16(24)17(31-8-7-29-5-1-2-6-29)9-13(15)19-14-10-18(20(30)26-12-3-4-12)32-21(14)28-22(25)27-19/h9-12H,1-8H2,(H,26,30)(H2,25,27,28)
InChIKeyLOHGUCMQXTWXIC-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.61
Rot. Bonds7

About 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11856014) has the molecular formula C22H23Cl2N5O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11856014
Molecular FormulaC22H23Cl2N5O2S
Molecular Weight492.43 g/mol
Exact Mass491.09
IUPAC Name2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2cc(C(=O)NC3CC3)sc2n1
InChIInChI=1S/C22H23Cl2N5O2S/c23-15-11-16(24)17(31-8-7-29-5-1-2-6-29)9-13(15)19-14-10-18(20(30)26-12-3-4-12)32-21(14)28-22(25)27-19/h9-12H,1-8H2,(H,26,30)(H2,25,27,28)
InChIKeyLOHGUCMQXTWXIC-UHFFFAOYSA-N
XLogP4.61
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 11856014) is 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Nc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2cc(C(=O)NC3CC3)sc2n1.
What is the InChIKey of 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LOHGUCMQXTWXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2S/c23-15-11-16(24)17(31-8-7-29-5-1-2-6-29)9-13(15)19-14-10-18(20(30)26-12-3-4-12)32-21(14)28-22(25)27-19/h9-12H,1-8H2,(H,26,30)(H2,25,27,28).
What are the key properties of 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11856014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).