N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide

C27H28N6O2S — CID 16901625

IUPACN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C3c4ccccc4Oc4ccccc43)c2n1
InChIInChI=1S/C27H28N6O2S/c1-36-27-30-24(32-14-7-2-8-15-32)20-17-29-33(25(20)31-27)16-13-28-26(34)23-18-9-3-5-11-21(18)35-22-12-6-4-10-19(22)23/h3-6,9-12,17,23H,2,7-8,13-16H2,1H3,(H,28,34)
InChIKeyZLHJZCMFGYHMCA-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.59
Rot. Bonds6

About N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide

N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide (PubChem CID 16901625) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide
PubChem CID16901625
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C3c4ccccc4Oc4ccccc43)c2n1
InChIInChI=1S/C27H28N6O2S/c1-36-27-30-24(32-14-7-2-8-15-32)20-17-29-33(25(20)31-27)16-13-28-26(34)23-18-9-3-5-11-21(18)35-22-12-6-4-10-19(22)23/h3-6,9-12,17,23H,2,7-8,13-16H2,1H3,(H,28,34)
InChIKeyZLHJZCMFGYHMCA-UHFFFAOYSA-N
XLogP4.59
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide
CID 16903982
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901648
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]furan-2-carboxamide
CID 16901769
(2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide
CID 40882960
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795
2-cyclopentyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901661
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
2-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901522
1-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 16901630
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
3-bromo-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901702

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide (CID 16901625) is N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C3c4ccccc4Oc4ccccc43)c2n1.
What is the InChIKey of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?
The InChIKey is ZLHJZCMFGYHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-36-27-30-24(32-14-7-2-8-15-32)20-17-29-33(25(20)31-27)16-13-28-26(34)23-18-9-3-5-11-21(18)35-22-12-6-4-10-19(22)23/h3-6,9-12,17,23H,2,7-8,13-16H2,1H3,(H,28,34).
What are the key properties of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide?
N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 16901625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).