3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen

C24H33N7O2S2 — CID 143790364

IUPAC3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen
SMILESCCN(CCN)c1cccc(Nc2nc(-c3cc4c(s3)CCN(S(C)(=O)=O)C4)c3cc[nH]c3n2)c1.[H][H].[H][H]
InChIInChI=1S/C24H29N7O2S2.2H2/c1-3-30(12-9-25)18-6-4-5-17(14-18)27-24-28-22(19-7-10-26-23(19)29-24)21-13-16-15-31(35(2,32)33)11-8-20(16)34-21;;/h4-7,10,13-14H,3,8-9,11-12,15,25H2,1-2H3,(H2,26,27,28,29);2*1H
InChIKeyXZJPDDUQYISSKY-UHFFFAOYSA-N
MW515.71 g/mol
LogP4.02
Rot. Bonds8

About 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen

3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen (PubChem CID 143790364) has the molecular formula C24H33N7O2S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen.

Molecular Properties

Compound Name3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen
PubChem CID143790364
Molecular FormulaC24H33N7O2S2
Molecular Weight515.71 g/mol
Exact Mass515.21
IUPAC Name3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen
SMILESCCN(CCN)c1cccc(Nc2nc(-c3cc4c(s3)CCN(S(C)(=O)=O)C4)c3cc[nH]c3n2)c1.[H][H].[H][H]
InChIInChI=1S/C24H29N7O2S2.2H2/c1-3-30(12-9-25)18-6-4-5-17(14-18)27-24-28-22(19-7-10-26-23(19)29-24)21-13-16-15-31(35(2,32)33)11-8-20(16)34-21;;/h4-7,10,13-14H,3,8-9,11-12,15,25H2,1-2H3,(H2,26,27,28,29);2*1H
InChIKeyXZJPDDUQYISSKY-UHFFFAOYSA-N
XLogP4.02
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?
The IUPAC name of 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen (CID 143790364) is 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen.
What is the SMILES notation for 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?
The canonical SMILES for 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen is CCN(CCN)c1cccc(Nc2nc(-c3cc4c(s3)CCN(S(C)(=O)=O)C4)c3cc[nH]c3n2)c1.[H][H].[H][H].
What is the InChIKey of 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?
The InChIKey is XZJPDDUQYISSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S2.2H2/c1-3-30(12-9-25)18-6-4-5-17(14-18)27-24-28-22(19-7-10-26-23(19)29-24)21-13-16-15-31(35(2,32)33)11-8-20(16)34-21;;/h4-7,10,13-14H,3,8-9,11-12,15,25H2,1-2H3,(H2,26,27,28,29);2*1H.
What are the key properties of 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?
3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen has a molecular weight of 515.71 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-aminoethyl)-3-N-ethyl-1-N-[4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen is sourced from PubChem (CID 143790364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).