2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C21H27FN6OS — CID 16903472

IUPAC2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C21H27FN6OS/c1-4-11-30-21-26-18(24-12-14(2)3)16-13-25-28(19(16)27-21)10-9-23-20(29)15-7-5-6-8-17(15)22/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyJADRIPPTBZQOCG-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.97
Rot. Bonds10

About 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16903472) has the molecular formula C21H27FN6OS and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16903472
Molecular FormulaC21H27FN6OS
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C21H27FN6OS/c1-4-11-30-21-26-18(24-12-14(2)3)16-13-25-28(19(16)27-21)10-9-23-20(29)15-7-5-6-8-17(15)22/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyJADRIPPTBZQOCG-UHFFFAOYSA-N
XLogP3.97
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903478
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-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16903500
(Z)-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16903505
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 16903495
2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901121
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 16809594
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902304
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 45497708
4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902268
ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate
CID 16903568

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16903472) is 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccccc3F)c2n1.
What is the InChIKey of 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is JADRIPPTBZQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6OS/c1-4-11-30-21-26-18(24-12-14(2)3)16-13-25-28(19(16)27-21)10-9-23-20(29)15-7-5-6-8-17(15)22/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,29)(H,24,26,27).
What are the key properties of 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16903472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).