1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone

C18H17Cl2N5OS — CID 59646991

IUPAC1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(N[C@H]3CCNC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C18H17Cl2N5OS/c1-8(26)16-14(21)13-15(9-2-3-11(19)12(20)6-9)24-18(25-17(13)27-16)23-10-4-5-22-7-10/h2-3,6,10,22H,4-5,7,21H2,1H3,(H,23,24,25)/t10-/m0/s1
InChIKeyUNXSYDJFVJKIDC-JTQLQIEISA-N
MW422.34 g/mol
LogP4.22
Rot. Bonds4

About 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59646991) has the molecular formula C18H17Cl2N5OS and a molecular weight of 422.34 g/mol. Its IUPAC name is 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59646991
Molecular FormulaC18H17Cl2N5OS
Molecular Weight422.34 g/mol
Exact Mass421.05
IUPAC Name1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(N[C@H]3CCNC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C18H17Cl2N5OS/c1-8(26)16-14(21)13-15(9-2-3-11(19)12(20)6-9)24-18(25-17(13)27-16)23-10-4-5-22-7-10/h2-3,6,10,22H,4-5,7,21H2,1H3,(H,23,24,25)/t10-/m0/s1
InChIKeyUNXSYDJFVJKIDC-JTQLQIEISA-N
XLogP4.22
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59646991) is 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(N[C@H]3CCNC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N.
What is the InChIKey of 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is UNXSYDJFVJKIDC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17Cl2N5OS/c1-8(26)16-14(21)13-15(9-2-3-11(19)12(20)6-9)24-18(25-17(13)27-16)23-10-4-5-22-7-10/h2-3,6,10,22H,4-5,7,21H2,1H3,(H,23,24,25)/t10-/m0/s1.
What are the key properties of 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 422.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59646991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).