4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C25H29N7S — CID 171352272

IUPAC4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIInChI=1S/C25H29N7S/c1-17(2)32-10-8-31(9-11-32)15-19-4-7-23(26-14-19)29-25-27-13-18(3)24(30-25)20-5-6-22-21(12-20)28-16-33-22/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H,26,27,29,30)
InChIKeyZFAPXKAPLUYPFO-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.73
Rot. Bonds6

About 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 171352272) has the molecular formula C25H29N7S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID171352272
Molecular FormulaC25H29N7S
Molecular Weight459.62 g/mol
Exact Mass459.22
IUPAC Name4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIInChI=1S/C25H29N7S/c1-17(2)32-10-8-31(9-11-32)15-19-4-7-23(26-14-19)29-25-27-13-18(3)24(30-25)20-5-6-22-21(12-20)28-16-33-22/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H,26,27,29,30)
InChIKeyZFAPXKAPLUYPFO-UHFFFAOYSA-N
XLogP4.73
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 171352272) is 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2scnc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ZFAPXKAPLUYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7S/c1-17(2)32-10-8-31(9-11-32)15-19-4-7-23(26-14-19)29-25-27-13-18(3)24(30-25)20-5-6-22-21(12-20)28-16-33-22/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H,26,27,29,30).
What are the key properties of 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 459.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 171352272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).