5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine

C22H28ClN5S — CID 30739071

IUPAC5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)[C@H](CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCN(C)CC1
InChIInChI=1S/C22H28ClN5S/c1-15(2)19(28-10-8-27(3)9-11-28)12-24-21-20-18(13-29-22(20)26-14-25-21)16-4-6-17(23)7-5-16/h4-7,13-15,19H,8-12H2,1-3H3,(H,24,25,26)/t19-/m0/s1
InChIKeyWNTVYZHXTWXROW-IBGZPJMESA-N
MW430.02 g/mol
LogP4.70
Rot. Bonds6

About 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine

5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 30739071) has the molecular formula C22H28ClN5S and a molecular weight of 430.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID30739071
Molecular FormulaC22H28ClN5S
Molecular Weight430.02 g/mol
Exact Mass429.18
IUPAC Name5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)[C@H](CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCN(C)CC1
InChIInChI=1S/C22H28ClN5S/c1-15(2)19(28-10-8-27(3)9-11-28)12-24-21-20-18(13-29-22(20)26-14-25-21)16-4-6-17(23)7-5-16/h4-7,13-15,19H,8-12H2,1-3H3,(H,24,25,26)/t19-/m0/s1
InChIKeyWNTVYZHXTWXROW-IBGZPJMESA-N
XLogP4.70
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.02
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine (CID 30739071) is 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine is CC(C)[C@H](CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCN(C)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WNTVYZHXTWXROW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28ClN5S/c1-15(2)19(28-10-8-27(3)9-11-28)12-24-21-20-18(13-29-22(20)26-14-25-21)16-4-6-17(23)7-5-16/h4-7,13-15,19H,8-12H2,1-3H3,(H,24,25,26)/t19-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine?
5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 430.02 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 30739071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).