5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine

C30H28N10S — CID 11365019

IUPAC5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2cnc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C30H28N10S/c31-27-25-16-36-40(28(25)35-18-34-27)23-10-12-39(13-11-23)17-19-6-8-21(9-7-19)26-24(20-4-2-1-3-5-20)14-22(15-33-26)29-37-38-30(32)41-29/h1-9,14-16,18,23H,10-13,17H2,(H2,32,38)(H2,31,34,35)
InChIKeyUGUQLQRPEDJAPE-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.08
Rot. Bonds6

About 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine

5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 11365019) has the molecular formula C30H28N10S and a molecular weight of 560.69 g/mol. Its IUPAC name is 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine
PubChem CID11365019
Molecular FormulaC30H28N10S
Molecular Weight560.69 g/mol
Exact Mass560.22
IUPAC Name5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2cnc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C30H28N10S/c31-27-25-16-36-40(28(25)35-18-34-27)23-10-12-39(13-11-23)17-19-6-8-21(9-7-19)26-24(20-4-2-1-3-5-20)14-22(15-33-26)29-37-38-30(32)41-29/h1-9,14-16,18,23H,10-13,17H2,(H2,32,38)(H2,31,34,35)
InChIKeyUGUQLQRPEDJAPE-UHFFFAOYSA-N
XLogP5.08
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

PF-04981517
CID 71315139
5-{5-phenyl-6-[4-({4-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyridin-3-yl}-1,3,4-thiadiazol-2-amine
CID 11157399
9-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-9H-purin-6-amine
CID 11180086
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
5-{2-[({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amino]ethyl}-1,3,4-thiadiazol-2-amine
CID 11225497
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
1-[1-({4-[5-(1,2,4-oxadiazol-3-yl)-3-phenylpyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11261076
5-{5-phenyl-6-[4-({4-[4-(pyridin-2-yl)-1H-pyrazol-1-yl]piperidin-1-yl}methyl)phenyl]pyridin-3-yl}-1,3,4-thiadiazol-2-amine
CID 11307631
1-[1-({4-[3-phenyl-5-(1H-1,2,4-triazol-3-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11421183
1-[1-({4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenylpyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
CID 11489861
5-[1-({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1,3,4-thiadiazol-2-amine
CID 11540975
1-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11541348

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 11365019) is 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)c2)s1.
What is the InChIKey of 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UGUQLQRPEDJAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10S/c31-27-25-16-36-40(28(25)35-18-34-27)23-10-12-39(13-11-23)17-19-6-8-21(9-7-19)26-24(20-4-2-1-3-5-20)14-22(15-33-26)29-37-38-30(32)41-29/h1-9,14-16,18,23H,10-13,17H2,(H2,32,38)(H2,31,34,35).
What are the key properties of 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 560.69 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11365019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).