N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C29H37N9S — CID 20817089

IUPACN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6c(s5)CCCC6)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H37N9S/c1-36-14-16-37(17-15-36)21-10-12-22(13-11-21)38-28-25(27(30)31-18-32-28)26(35-38)19-6-8-20(9-7-19)33-29-34-23-4-2-3-5-24(23)39-29/h6-9,18,21-22H,2-5,10-17H2,1H3,(H,33,34)(H2,30,31,32)
InChIKeyFDDJFDOFLKLYAT-UHFFFAOYSA-N
MW543.75 g/mol
LogP4.89
Rot. Bonds5

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 20817089) has the molecular formula C29H37N9S and a molecular weight of 543.75 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID20817089
Molecular FormulaC29H37N9S
Molecular Weight543.75 g/mol
Exact Mass543.29
IUPAC NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6c(s5)CCCC6)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H37N9S/c1-36-14-16-37(17-15-36)21-10-12-22(13-11-21)38-28-25(27(30)31-18-32-28)26(35-38)19-6-8-20(9-7-19)33-29-34-23-4-2-3-5-24(23)39-29/h6-9,18,21-22H,2-5,10-17H2,1H3,(H,33,34)(H2,30,31,32)
InChIKeyFDDJFDOFLKLYAT-UHFFFAOYSA-N
XLogP4.89
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 20817089) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6c(s5)CCCC6)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is FDDJFDOFLKLYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9S/c1-36-14-16-37(17-15-36)21-10-12-22(13-11-21)38-28-25(27(30)31-18-32-28)26(35-38)19-6-8-20(9-7-19)33-29-34-23-4-2-3-5-24(23)39-29/h6-9,18,21-22H,2-5,10-17H2,1H3,(H,33,34)(H2,30,31,32).
What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 543.75 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 20817089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).