ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

C29H49N7O3S2 — CID 145097064

IUPACethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCC.CC.CC.CNc1ncc(-c2cc3c(C)c(CN4CCN(S(C)(=O)=O)CC4)sc3c(N3CCOCC3)n2)cn1
InChIInChI=1S/C23H31N7O3S2.3C2H6/c1-16-18-12-19(17-13-25-23(24-2)26-14-17)27-22(29-8-10-33-11-9-29)21(18)34-20(16)15-28-4-6-30(7-5-28)35(3,31)32;3*1-2/h12-14H,4-11,15H2,1-3H3,(H,24,25,26);3*1-2H3
InChIKeyJPFCGFHJDFURND-UHFFFAOYSA-N
MW607.89 g/mol
LogP5.10
Rot. Bonds6

About ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 145097064) has the molecular formula C29H49N7O3S2 and a molecular weight of 607.89 g/mol. Its IUPAC name is ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Nameethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
PubChem CID145097064
Molecular FormulaC29H49N7O3S2
Molecular Weight607.89 g/mol
Exact Mass607.33
IUPAC Nameethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCC.CC.CC.CNc1ncc(-c2cc3c(C)c(CN4CCN(S(C)(=O)=O)CC4)sc3c(N3CCOCC3)n2)cn1
InChIInChI=1S/C23H31N7O3S2.3C2H6/c1-16-18-12-19(17-13-25-23(24-2)26-14-17)27-22(29-8-10-33-11-9-29)21(18)34-20(16)15-28-4-6-30(7-5-28)35(3,31)32;3*1-2/h12-14H,4-11,15H2,1-3H3,(H,24,25,26);3*1-2H3
InChIKeyJPFCGFHJDFURND-UHFFFAOYSA-N
XLogP5.10
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine with MolForge

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Related Compounds

4-Methyl-5-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)pyrimidin-2-Amine
CID 24946706
5-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)pyridin-2-Amine
CID 44620965
5-(6-(2-Aminopropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109014
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
1-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46227608
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
N-((2-(2-aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N-methylmethanesulfonamide
CID 46886360
5-(7-Methyl-6-(3-(methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46886375
5-[6-(4-Methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[2,3-d]pyrimidin-2-yl]-pyrimidin-2-ylamine
CID 56833458
5-Benzo[b]thiophen-2-yl-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 44423533
5-[6-[(1-Methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 56833543
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11633996

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The IUPAC name of ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (CID 145097064) is ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.
What is the SMILES notation for ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The canonical SMILES for ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is CC.CC.CC.CNc1ncc(-c2cc3c(C)c(CN4CCN(S(C)(=O)=O)CC4)sc3c(N3CCOCC3)n2)cn1.
What is the InChIKey of ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The InChIKey is JPFCGFHJDFURND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S2.3C2H6/c1-16-18-12-19(17-13-25-23(24-2)26-14-17)27-22(29-8-10-33-11-9-29)21(18)34-20(16)15-28-4-6-30(7-5-28)35(3,31)32;3*1-2/h12-14H,4-11,15H2,1-3H3,(H,24,25,26);3*1-2H3.
What are the key properties of ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 607.89 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 145097064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).