N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide

C27H35N6O2P — CID 131982961

IUPACN-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide
SMILESC=C/C=C(\C=C/C)OC(/C=C\C(=C/C)c1nn([C@@H](P)CN(CC)C(=O)C=C)c2ncnc(N)c12)=C/C
InChIInChI=1S/C27H35N6O2P/c1-7-13-21(14-8-2)35-20(10-4)16-15-19(9-3)25-24-26(28)29-18-30-27(24)33(31-25)23(36)17-32(12-6)22(34)11-5/h7-11,13-16,18,23H,1,5,12,17,36H2,2-4,6H3,(H2,28,29,30)/b14-8-,16-15-,19-9+,20-10+,21-13+/t23-/m0/s1
InChIKeyLBPOQOZSRFJBFY-CMUSSFKVSA-N
MW506.59 g/mol
LogP5.34
Rot. Bonds12

About N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide

N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide (PubChem CID 131982961) has the molecular formula C27H35N6O2P and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide
PubChem CID131982961
Molecular FormulaC27H35N6O2P
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC NameN-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide
SMILESC=C/C=C(\C=C/C)OC(/C=C\C(=C/C)c1nn([C@@H](P)CN(CC)C(=O)C=C)c2ncnc(N)c12)=C/C
InChIInChI=1S/C27H35N6O2P/c1-7-13-21(14-8-2)35-20(10-4)16-15-19(9-3)25-24-26(28)29-18-30-27(24)33(31-25)23(36)17-32(12-6)22(34)11-5/h7-11,13-16,18,23H,1,5,12,17,36H2,2-4,6H3,(H2,28,29,30)/b14-8-,16-15-,19-9+,20-10+,21-13+/t23-/m0/s1
InChIKeyLBPOQOZSRFJBFY-CMUSSFKVSA-N
XLogP5.34
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide
CID 89056498
(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-(4-methylphenyl)methanone
CID 102252905
N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide
CID 144842504
(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 145408612
[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
CID 118422055
(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 143508019
1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 171801921
propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate
CID 143073094
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
CID 174711996
3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide
CID 167032699
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide?
The IUPAC name of N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide (CID 131982961) is N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide?
The canonical SMILES for N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide is C=C/C=C(\C=C/C)OC(/C=C\C(=C/C)c1nn([C@@H](P)CN(CC)C(=O)C=C)c2ncnc(N)c12)=C/C.
What is the InChIKey of N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide?
The InChIKey is LBPOQOZSRFJBFY-CMUSSFKVSA-N. The full InChI is InChI=1S/C27H35N6O2P/c1-7-13-21(14-8-2)35-20(10-4)16-15-19(9-3)25-24-26(28)29-18-30-27(24)33(31-25)23(36)17-32(12-6)22(34)11-5/h7-11,13-16,18,23H,1,5,12,17,36H2,2-4,6H3,(H2,28,29,30)/b14-8-,16-15-,19-9+,20-10+,21-13+/t23-/m0/s1.
What are the key properties of N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide?
N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide has a molecular weight of 506.59 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 131982961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).