N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

C24H28N6OS — CID 16809594

IUPACN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc4ccccc4c3)c2n1
InChIInChI=1S/C24H28N6OS/c1-4-32-24-28-21(26-14-16(2)3)20-15-27-30(22(20)29-24)12-11-25-23(31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,31)(H,26,28,29)
InChIKeyMJOXCBBWEUSMKE-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.59
Rot. Bonds9

About N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (PubChem CID 16809594) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
PubChem CID16809594
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc4ccccc4c3)c2n1
InChIInChI=1S/C24H28N6OS/c1-4-32-24-28-21(26-14-16(2)3)20-15-27-30(22(20)29-24)12-11-25-23(31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,31)(H,26,28,29)
InChIKeyMJOXCBBWEUSMKE-UHFFFAOYSA-N
XLogP4.59
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902268
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 16902373
3-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903476
N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 16904524
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 73339685
4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901092
4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901089
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243
2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903472
4-ethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904633
2-bromo-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903478
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide
CID 16902138

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (CID 16809594) is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc4ccccc4c3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The InChIKey is MJOXCBBWEUSMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-4-32-24-28-21(26-14-16(2)3)20-15-27-30(22(20)29-24)12-11-25-23(31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,25,31)(H,26,28,29).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 16809594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).