ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate

C20H32N6O3S — CID 16903568

IUPACethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CCC(=O)OCC)c2n1
InChIInChI=1S/C20H32N6O3S/c1-5-11-30-20-24-18(22-12-14(3)4)15-13-23-26(19(15)25-20)10-9-21-16(27)7-8-17(28)29-6-2/h13-14H,5-12H2,1-4H3,(H,21,27)(H,22,24,25)
InChIKeyKPYPBQGMUYZOAN-UHFFFAOYSA-N
MW436.58 g/mol
LogP2.86
Rot. Bonds13

About ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate

ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate (PubChem CID 16903568) has the molecular formula C20H32N6O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate
PubChem CID16903568
Molecular FormulaC20H32N6O3S
Molecular Weight436.58 g/mol
Exact Mass436.23
IUPAC Nameethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate
SMILESCCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CCC(=O)OCC)c2n1
InChIInChI=1S/C20H32N6O3S/c1-5-11-30-20-24-18(22-12-14(3)4)15-13-23-26(19(15)25-20)10-9-21-16(27)7-8-17(28)29-6-2/h13-14H,5-12H2,1-4H3,(H,21,27)(H,22,24,25)
InChIKeyKPYPBQGMUYZOAN-UHFFFAOYSA-N
XLogP2.86
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243
(Z)-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16903505
3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903741
2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903472
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 16902370
2-bromo-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903478
N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16903500
3-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903476
3-methyl-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16904601
3,3-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16903280
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate (CID 16903568) is ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate is CCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CCC(=O)OCC)c2n1.
What is the InChIKey of ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate?
The InChIKey is KPYPBQGMUYZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3S/c1-5-11-30-20-24-18(22-12-14(3)4)15-13-23-26(19(15)25-20)10-9-21-16(27)7-8-17(28)29-6-2/h13-14H,5-12H2,1-4H3,(H,21,27)(H,22,24,25).
What are the key properties of ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate?
ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate has a molecular weight of 436.58 g/mol, XLogP of 2.86, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 16903568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).