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

C22H28N6OS — CID 73339685

IUPACN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)C=Cc3ccccc3)c2n1
InChIInChI=1S/C22H28N6OS/c1-4-30-22-26-20(24-14-16(2)3)18-15-25-28(21(18)27-22)13-12-23-19(29)11-10-17-8-6-5-7-9-17/h5-11,15-16H,4,12-14H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyYVSKZHGGBDAPBJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.84
Rot. Bonds10

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

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 73339685) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID73339685
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)C=Cc3ccccc3)c2n1
InChIInChI=1S/C22H28N6OS/c1-4-30-22-26-20(24-14-16(2)3)18-15-25-28(21(18)27-22)13-12-23-19(29)11-10-17-8-6-5-7-9-17/h5-11,15-16H,4,12-14H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyYVSKZHGGBDAPBJ-UHFFFAOYSA-N
XLogP3.84
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16903505
(Z)-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16902371
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 73339641
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 16902373
(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16904968
(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16904730
4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902268
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 16902171
2-fluoro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903472
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 16902370
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902335

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide (CID 73339685) is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)C=Cc3ccccc3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is YVSKZHGGBDAPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-4-30-22-26-20(24-14-16(2)3)18-15-25-28(21(18)27-22)13-12-23-19(29)11-10-17-8-6-5-7-9-17/h5-11,15-16H,4,12-14H2,1-3H3,(H,23,29)(H,24,26,27).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 424.57 g/mol, XLogP of 3.84, 10 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]-3-phenylprop-2-enamide is sourced from PubChem (CID 73339685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).