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

C22H29N7OS2 — CID 145097085

IUPAC5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCSN1CCN(Cc2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cc3c2C)CC1
InChIInChI=1S/C22H29N7OS2/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-30-10-8-28)20(17)32-19(15)14-27-3-5-29(31-2)6-4-27/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25)
InChIKeyVPLIGYRKUKSWIL-UHFFFAOYSA-N
MW471.66 g/mol
LogP2.88
Rot. Bonds5

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

5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 145097085) has the molecular formula C22H29N7OS2 and a molecular weight of 471.66 g/mol. Its IUPAC name is 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
PubChem CID145097085
Molecular FormulaC22H29N7OS2
Molecular Weight471.66 g/mol
Exact Mass471.19
IUPAC Name5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCSN1CCN(Cc2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cc3c2C)CC1
InChIInChI=1S/C22H29N7OS2/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-30-10-8-28)20(17)32-19(15)14-27-3-5-29(31-2)6-4-27/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25)
InChIKeyVPLIGYRKUKSWIL-UHFFFAOYSA-N
XLogP2.88
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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
5-(4-Morpholino-thieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109202
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
N-((2-(2-aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N-methylacetamide
CID 46886361
5-(7-Methyl-6-(3-(methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46886375
2-Amino-1-(4-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)ethanone
CID 56648675
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
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164616904

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (CID 145097085) is 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is CSN1CCN(Cc2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cc3c2C)CC1.
What is the InChIKey of 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The InChIKey is VPLIGYRKUKSWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS2/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-30-10-8-28)20(17)32-19(15)14-27-3-5-29(31-2)6-4-27/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 471.66 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2-[(4-methylsulfanylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 145097085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).