5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine

C21H27N7S — CID 168953855

IUPAC5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCc1csc2nc(Nc3ccc(N4CCN(C)CC4)nc3)nc(NC3(C)CC3)c12
InChIInChI=1S/C21H27N7S/c1-14-13-29-19-17(14)18(26-21(2)6-7-21)24-20(25-19)23-15-4-5-16(22-12-15)28-10-8-27(3)9-11-28/h4-5,12-13H,6-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyTZDNBACDVCDTRQ-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.85
Rot. Bonds5

About 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine

5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168953855) has the molecular formula C21H27N7S and a molecular weight of 409.56 g/mol. Its IUPAC name is 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine
PubChem CID168953855
Molecular FormulaC21H27N7S
Molecular Weight409.56 g/mol
Exact Mass409.20
IUPAC Name5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCc1csc2nc(Nc3ccc(N4CCN(C)CC4)nc3)nc(NC3(C)CC3)c12
InChIInChI=1S/C21H27N7S/c1-14-13-29-19-17(14)18(26-21(2)6-7-21)24-20(25-19)23-15-4-5-16(22-12-15)28-10-8-27(3)9-11-28/h4-5,12-13H,6-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyTZDNBACDVCDTRQ-UHFFFAOYSA-N
XLogP3.85
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine (CID 168953855) is 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine is Cc1csc2nc(Nc3ccc(N4CCN(C)CC4)nc3)nc(NC3(C)CC3)c12.
What is the InChIKey of 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is TZDNBACDVCDTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7S/c1-14-13-29-19-17(14)18(26-21(2)6-7-21)24-20(25-19)23-15-4-5-16(22-12-15)28-10-8-27(3)9-11-28/h4-5,12-13H,6-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine?
5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 409.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-N-(1-methylcyclopropyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168953855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).